(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

C14H22O4 — CID 46201121

IUPAC(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC[C@@H]1/C=C\[C@@H]2CC(=O)O[C@@H]2C[C@@](C)(O)CC[C@@H]1O
InChIInChI=1S/C14H22O4/c1-9-3-4-10-7-13(16)18-12(10)8-14(2,17)6-5-11(9)15/h3-4,9-12,15,17H,5-8H2,1-2H3/b4-3-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyVTYDIWKHGVMIQX-WHAKOIHQSA-N
MW254.33 g/mol
LogP1.41
Rot. Bonds

About (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 46201121) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID46201121
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC[C@@H]1/C=C\[C@@H]2CC(=O)O[C@@H]2C[C@@](C)(O)CC[C@@H]1O
InChIInChI=1S/C14H22O4/c1-9-3-4-10-7-13(16)18-12(10)8-14(2,17)6-5-11(9)15/h3-4,9-12,15,17H,5-8H2,1-2H3/b4-3-/t9-,10-,11+,12-,14+/m1/s1
InChIKeyVTYDIWKHGVMIQX-WHAKOIHQSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (CID 46201121) is (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is C[C@@H]1/C=C\[C@@H]2CC(=O)O[C@@H]2C[C@@](C)(O)CC[C@@H]1O.
What is the InChIKey of (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is VTYDIWKHGVMIQX-WHAKOIHQSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-3-4-10-7-13(16)18-12(10)8-14(2,17)6-5-11(9)15/h3-4,9-12,15,17H,5-8H2,1-2H3/b4-3-/t9-,10-,11+,12-,14+/m1/s1.
What are the key properties of (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
(3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6R,7S,10S,11aR)-7,10-dihydroxy-6,10-dimethyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 46201121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).