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

C13H20O7 — CID 135038628

IUPAC4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
SMILESCO[C@H]1O[C@H]([C@H](O)C2COC(=O)C2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h6,8-12,15H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1
InChIKeyTYRYSBIWYSTYNX-JZUDMIHDSA-N
MW288.30 g/mol
LogP-0.20
Rot. Bonds3

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

4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one (PubChem CID 135038628) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
PubChem CID135038628
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
SMILESCO[C@H]1O[C@H]([C@H](O)C2COC(=O)C2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h6,8-12,15H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1
InChIKeyTYRYSBIWYSTYNX-JZUDMIHDSA-N
XLogP-0.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-5-hydroxy-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
CID 76309784
Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] cyclopentanecarboxylate
CID 44337188
(1S,3S,7R,8R,9R,12S,14S,16R)-16-hydroxy-9,14-dimethyl-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione
CID 21578069
Cephalosporolide I
CID 102234230
Asperochrin E
CID 146682590
(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
CID 146682591
Cinbotolide D
CID 169492344
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-propyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 44471018

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one?
The IUPAC name of 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one (CID 135038628) is 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one?
The canonical SMILES for 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one is CO[C@H]1O[C@H]([C@H](O)C2COC(=O)C2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one?
The InChIKey is TYRYSBIWYSTYNX-JZUDMIHDSA-N. The full InChI is InChI=1S/C13H20O7/c1-13(2)19-10-9(18-12(16-3)11(10)20-13)8(15)6-4-7(14)17-5-6/h6,8-12,15H,4-5H2,1-3H3/t6?,8-,9-,10+,11+,12+/m1/s1.
What are the key properties of 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one?
4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one has a molecular weight of 288.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one is sourced from PubChem (CID 135038628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).