(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C11H16O6 — CID 102083318

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC#C[C@]1(O)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O6/c1-4-11(14)7(6(13)5-12)15-9-8(11)16-10(2,3)17-9/h1,6-9,12-14H,5H2,2-3H3/t6-,7-,8+,9-,11+/m1/s1
InChIKeyZOXXXYOBROYBJE-DZEUPHNYSA-N
MW244.24 g/mol
LogP-1.42
Rot. Bonds2

About (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 102083318) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID102083318
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC#C[C@]1(O)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O6/c1-4-11(14)7(6(13)5-12)15-9-8(11)16-10(2,3)17-9/h1,6-9,12-14H,5H2,2-3H3/t6-,7-,8+,9-,11+/m1/s1
InChIKeyZOXXXYOBROYBJE-DZEUPHNYSA-N
XLogP-1.42
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1S)-1-[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 156705341
(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 54001420
(1S)-1-[(1'S,2'R,3aR,5S,5'S,6R,6aR)-2'-hydroxy-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,7'-bicyclo[3.2.0]heptane]-5-yl]ethane-1,2-diol
CID 71531300
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
CID 124891043
(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70151983
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 163503532
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 102083318) is (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is C#C[C@]1(O)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is ZOXXXYOBROYBJE-DZEUPHNYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-11(14)7(6(13)5-12)15-9-8(11)16-10(2,3)17-9/h1,6-9,12-14H,5H2,2-3H3/t6-,7-,8+,9-,11+/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 244.24 g/mol, XLogP of -1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 102083318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).