(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

C15H20O4 — CID 163075602

IUPAC(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
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6-,9-7-/t11-,12-,13+,14-/m1/s1
InChIKeyYMNZWKHEJQGPIA-FXOQWIFHSA-N
MW264.32 g/mol
LogP1.49
Rot. Bonds

About (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

(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 (PubChem CID 163075602) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163075602
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(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
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6-,9-7-/t11-,12-,13+,14-/m1/s1
InChIKeyYMNZWKHEJQGPIA-FXOQWIFHSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(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
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
(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
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
(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
(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
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3aR,4R,5Z,9R,11aS)-9-[[(3aR,4R,5E,9E,11aR)-4-hydroxy-6,10-dimethyl-2-oxo-3,4,7,8,11,11a-hexahydrocyclodeca[b]furan-3a-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163185052
(3aR,4S,10E,11aR)-4-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 14191269

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is YMNZWKHEJQGPIA-FXOQWIFHSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6-,9-7-/t11-,12-,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 264.32 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163075602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).