3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one

C13H18O7 — CID 135011326

IUPAC3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one
SMILESCO[C@H]1O[C@H]([C@@H](O)C2=CC(=O)OC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h4,8-12,15H,5H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeyVTORGIOOBGMHQK-OSUNSFLBSA-N
MW286.28 g/mol
LogP-0.28
Rot. Bonds3

About 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one

3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one (PubChem CID 135011326) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one
PubChem CID135011326
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one
SMILESCO[C@H]1O[C@H]([C@@H](O)C2=CC(=O)OC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h4,8-12,15H,5H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeyVTORGIOOBGMHQK-OSUNSFLBSA-N
XLogP-0.28
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one with MolForge

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Related Compounds

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(2Z)-2-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]ethanol
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(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
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Oxepines
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(Z,5R)-5-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-ene-1,5-diol
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(2R,3S,3aS,5S,6aS)-3-hydroxy-2-methylspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
CID 134859452
2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
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(1S,2R,6R,8R,9S,10R)-9-hydroxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135011362
(1S,2R,6R,8R,9S,10S)-9-hydroxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135011363
(1S,2R,6R,8R,9R,10R)-9-hydroxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135011364

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one?
The IUPAC name of 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one (CID 135011326) is 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one?
The canonical SMILES for 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one is CO[C@H]1O[C@H]([C@@H](O)C2=CC(=O)OC2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one?
The InChIKey is VTORGIOOBGMHQK-OSUNSFLBSA-N. The full InChI is InChI=1S/C13H18O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h4,8-12,15H,5H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one?
3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one has a molecular weight of 286.28 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2H-furan-5-one is sourced from PubChem (CID 135011326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).