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

C13H20O4 — CID 135086113

IUPAC(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC[C@]1(O)CC[C@H](O)C/C=C\[C@@H]2CC(=O)O[C@@H]2C1
InChIInChI=1S/C13H20O4/c1-13(16)6-5-10(14)4-2-3-9-7-12(15)17-11(9)8-13/h2-3,9-11,14,16H,4-8H2,1H3/b3-2-/t9-,10-,11-,13+/m1/s1
InChIKeyIEWWKDULJFVGCA-KCXCALOZSA-N
MW240.30 g/mol
LogP1.16
Rot. Bonds

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

(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 135086113) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID135086113
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC[C@]1(O)CC[C@H](O)C/C=C\[C@@H]2CC(=O)O[C@@H]2C1
InChIInChI=1S/C13H20O4/c1-13(16)6-5-10(14)4-2-3-9-7-12(15)17-11(9)8-13/h2-3,9-11,14,16H,4-8H2,1H3/b3-2-/t9-,10-,11-,13+/m1/s1
InChIKeyIEWWKDULJFVGCA-KCXCALOZSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-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,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (CID 135086113) is (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is C[C@]1(O)CC[C@H](O)C/C=C\[C@@H]2CC(=O)O[C@@H]2C1.
What is the InChIKey of (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is IEWWKDULJFVGCA-KCXCALOZSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(16)6-5-10(14)4-2-3-9-7-12(15)17-11(9)8-13/h2-3,9-11,14,16H,4-8H2,1H3/b3-2-/t9-,10-,11-,13+/m1/s1.
What are the key properties of (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 135086113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).