(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C17H28O6 — CID 134872821

IUPAC(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)/C=C/[C@@]1(O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H28O6/c1-10(2)7-8-17(18)12(11-9-19-15(3,4)21-11)20-14-13(17)22-16(5,6)23-14/h7-8,10-14,18H,9H2,1-6H3/b8-7+/t11-,12?,13-,14+,17+/m0/s1
InChIKeyNZYNIQBZDKOGSK-BBKUBYRTSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds3

About (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 134872821) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID134872821
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)/C=C/[C@@]1(O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H28O6/c1-10(2)7-8-17(18)12(11-9-19-15(3,4)21-11)20-14-13(17)22-16(5,6)23-14/h7-8,10-14,18H,9H2,1-6H3/b8-7+/t11-,12?,13-,14+,17+/m0/s1
InChIKeyNZYNIQBZDKOGSK-BBKUBYRTSA-N
XLogP1.96
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 11426181
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 12186301
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 15658509
(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol
CID 71114631
(2S,3aR,6S)-5-fluoro-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3a,6-diol
CID 89286547
(3aR,4aR,7S,8aR,8bR)-2,2-dimethyl-3a,4a,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-ol
CID 13831091
(3'aR,5R,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 56935435
(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 134845233
(3'aR,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2,5-dihydropyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845235
2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134872877
2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134918245
(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062285

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 134872821) is (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CC(C)/C=C/[C@@]1(O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is NZYNIQBZDKOGSK-BBKUBYRTSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(2)7-8-17(18)12(11-9-19-15(3,4)21-11)20-14-13(17)22-16(5,6)23-14/h7-8,10-14,18H,9H2,1-6H3/b8-7+/t11-,12?,13-,14+,17+/m0/s1.
What are the key properties of (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 328.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 134872821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).