(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one

C15H26O7 — CID 101003939

IUPAC(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one
SMILESCO[C@@H]1O[C@H]([C@@H](O)CC(=O)CC(C)(C)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O7/c1-14(2,18)7-8(16)6-9(17)10-11-12(13(19-5)20-10)22-15(3,4)21-11/h9-13,17-18H,6-7H2,1-5H3/t9-,10+,11+,12+,13+/m0/s1
InChIKeyVVQPVALCYRSDHS-ZOLYEBIHSA-N
MW318.37 g/mol
LogP0.36
Rot. Bonds6

About (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one

(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one (PubChem CID 101003939) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one
PubChem CID101003939
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one
SMILESCO[C@@H]1O[C@H]([C@@H](O)CC(=O)CC(C)(C)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O7/c1-14(2,18)7-8(16)6-9(17)10-11-12(13(19-5)20-10)22-15(3,4)21-11/h9-13,17-18H,6-7H2,1-5H3/t9-,10+,11+,12+,13+/m0/s1
InChIKeyVVQPVALCYRSDHS-ZOLYEBIHSA-N
XLogP0.36
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one?
The IUPAC name of (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one (CID 101003939) is (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one.
What is the SMILES notation for (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one?
The canonical SMILES for (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one is CO[C@@H]1O[C@H]([C@@H](O)CC(=O)CC(C)(C)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one?
The InChIKey is VVQPVALCYRSDHS-ZOLYEBIHSA-N. The full InChI is InChI=1S/C15H26O7/c1-14(2,18)7-8(16)6-9(17)10-11-12(13(19-5)20-10)22-15(3,4)21-11/h9-13,17-18H,6-7H2,1-5H3/t9-,10+,11+,12+,13+/m0/s1.
What are the key properties of (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one?
(1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one has a molecular weight of 318.37 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,5-dihydroxy-5-methylhexan-3-one is sourced from PubChem (CID 101003939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).