(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

C15H20O5 — CID 25179931

IUPAC(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)/C=C(/C)[C@@H](O)CCC(=C)[C@@H]2O
InChIInChI=1S/C15H20O5/c1-7-4-5-10(16)8(2)6-11(17)12-9(3)15(19)20-14(12)13(7)18/h6,10-14,16-18H,1,3-5H2,2H3/b8-6-/t10-,11-,12+,13-,14-/m0/s1
InChIKeyACMYCUYCXUXXSF-RHNCVWFVSA-N
MW280.32 g/mol
LogP0.46
Rot. Bonds

About (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one (PubChem CID 25179931) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
PubChem CID25179931
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)/C=C(/C)[C@@H](O)CCC(=C)[C@@H]2O
InChIInChI=1S/C15H20O5/c1-7-4-5-10(16)8(2)6-11(17)12-9(3)15(19)20-14(12)13(7)18/h6,10-14,16-18H,1,3-5H2,2H3/b8-6-/t10-,11-,12+,13-,14-/m0/s1
InChIKeyACMYCUYCXUXXSF-RHNCVWFVSA-N
XLogP0.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 6441492
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
(3aS,6aR,7R,9aR,9bS)-7-methoxy-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162923857
(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 50987396
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
(3aR,6aS,8S,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162925335
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The IUPAC name of (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one (CID 25179931) is (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The canonical SMILES for (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)/C=C(/C)[C@@H](O)CCC(=C)[C@@H]2O.
What is the InChIKey of (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
The InChIKey is ACMYCUYCXUXXSF-RHNCVWFVSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-4-5-10(16)8(2)6-11(17)12-9(3)15(19)20-14(12)13(7)18/h6,10-14,16-18H,1,3-5H2,2H3/b8-6-/t10-,11-,12+,13-,14-/m0/s1.
What are the key properties of (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one?
(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one has a molecular weight of 280.32 g/mol, XLogP of 0.46, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one is sourced from PubChem (CID 25179931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).