(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one

C48H79O21P3 — CID 158539699

IUPAC(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)(C=C)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1CC(=O)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1C[C@H](O)CP=O.CC1(C)O[C@@H]2C(CO)OC(O)[C@@H]2O1.CCC1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H17O4P.C10H17O4P.C10H15O4P.C9H16O4.C8H14O5/c1-5-8-9(15-10(3,4)14-8)11(12,6-2)7-16-13;2*1-4-8-9(5-7(11)6-15-12)14-10(2,3)13-8;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h5-6,8-9,12H,1-2,7H2,3-4H3;4,7-9,11H,1,5-6H2,2-3H3;4,8-9H,1,5-6H2,2-3H3;5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3/t8-,9-,11?;7-,8-,9+;8-,9+;5?,6-,7-,8?;4?,5-,6-,7?/m00011/s1
InChIKeyHOJGLNZDDHCEQJ-VOBKKZMXSA-N
MW1085.06 g/mol
LogP5.43
Rot. Bonds17

About (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one

(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one (PubChem CID 158539699) has the molecular formula C48H79O21P3 and a molecular weight of 1085.06 g/mol. Its IUPAC name is (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one.

Molecular Properties

Compound Name(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one
PubChem CID158539699
Molecular FormulaC48H79O21P3
Molecular Weight1085.06 g/mol
Exact Mass1084.43
IUPAC Name(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(O)(C=C)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1CC(=O)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1C[C@H](O)CP=O.CC1(C)O[C@@H]2C(CO)OC(O)[C@@H]2O1.CCC1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H17O4P.C10H17O4P.C10H15O4P.C9H16O4.C8H14O5/c1-5-8-9(15-10(3,4)14-8)11(12,6-2)7-16-13;2*1-4-8-9(5-7(11)6-15-12)14-10(2,3)13-8;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h5-6,8-9,12H,1-2,7H2,3-4H3;4,7-9,11H,1,5-6H2,2-3H3;4,8-9H,1,5-6H2,2-3H3;5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3/t8-,9-,11?;7-,8-,9+;8-,9+;5?,6-,7-,8?;4?,5-,6-,7?/m00011/s1
InChIKeyHOJGLNZDDHCEQJ-VOBKKZMXSA-N
XLogP5.43
TPSA280.19 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.06
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one with MolForge

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Related Compounds

(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 59753786
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(3aR,6R,6aR)-2,2-dimethyl-6-[(Z)-pent-2-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10911311
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 167221601
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
CID 130754247
(3aR,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 22308831

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one?
The IUPAC name of (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one (CID 158539699) is (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one.
What is the SMILES notation for (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one?
The canonical SMILES for (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one is C=C[C@@H]1OC(C)(C)O[C@@H]1C(O)(C=C)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1CC(=O)CP=O.C=C[C@@H]1OC(C)(C)O[C@@H]1C[C@H](O)CP=O.CC1(C)O[C@@H]2C(CO)OC(O)[C@@H]2O1.CCC1OC(O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one?
The InChIKey is HOJGLNZDDHCEQJ-VOBKKZMXSA-N. The full InChI is InChI=1S/C11H17O4P.C10H17O4P.C10H15O4P.C9H16O4.C8H14O5/c1-5-8-9(15-10(3,4)14-8)11(12,6-2)7-16-13;2*1-4-8-9(5-7(11)6-15-12)14-10(2,3)13-8;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h5-6,8-9,12H,1-2,7H2,3-4H3;4,7-9,11H,1,5-6H2,2-3H3;4,8-9H,1,5-6H2,2-3H3;5-8,10H,4H2,1-3H3;4-7,9-10H,3H2,1-2H3/t8-,9-,11?;7-,8-,9+;8-,9+;5?,6-,7-,8?;4?,5-,6-,7?/m00011/s1.
What are the key properties of (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one?
(3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one has a molecular weight of 1085.06 g/mol, XLogP of 5.43, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phosphorosobut-3-en-2-ol;(2S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-ol;1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phosphorosopropan-2-one is sourced from PubChem (CID 158539699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).