(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

C30H40O6 — CID 163185052

IUPAC(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
SMILESC=C1C(=O)O[C@H]2C=C(C)[C@@H](C[C@]34CC(=O)O[C@@H]3C/C(C)=C/CC/C(C)=C/[C@H]4O)CC/C(C)=C\[C@@H](O)[C@@H]12
InChIInChI=1S/C30H40O6/c1-17-7-6-8-18(2)13-26-30(25(32)12-17,16-27(33)36-26)15-22-10-9-19(3)11-23(31)28-21(5)29(34)35-24(28)14-20(22)4/h8,11-12,14,22-26,28,31-32H,5-7,9-10,13,15-16H2,1-4H3/b17-12+,18-8+,19-11-,20-14?/t22-,23-,24+,25-,26-,28-,30-/m1/s1
InChIKeyFNBSQBZLLFPWJX-PSOPBCEASA-N
MW496.64 g/mol
LogP4.88
Rot. Bonds2

About (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

(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 (PubChem CID 163185052) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163185052
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(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
SMILESC=C1C(=O)O[C@H]2C=C(C)[C@@H](C[C@]34CC(=O)O[C@@H]3C/C(C)=C/CC/C(C)=C/[C@H]4O)CC/C(C)=C\[C@@H](O)[C@@H]12
InChIInChI=1S/C30H40O6/c1-17-7-6-8-18(2)13-26-30(25(32)12-17,16-27(33)36-26)15-22-10-9-19(3)11-23(31)28-21(5)29(34)35-24(28)14-20(22)4/h8,11-12,14,22-26,28,31-32H,5-7,9-10,13,15-16H2,1-4H3/b17-12+,18-8+,19-11-,20-14?/t22-,23-,24+,25-,26-,28-,30-/m1/s1
InChIKeyFNBSQBZLLFPWJX-PSOPBCEASA-N
XLogP4.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
(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,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@H]2C=C(C)[C@@H](C[C@]34CC(=O)O[C@@H]3C/C(C)=C/CC/C(C)=C/[C@H]4O)CC/C(C)=C\[C@@H](O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FNBSQBZLLFPWJX-PSOPBCEASA-N. The full InChI is InChI=1S/C30H40O6/c1-17-7-6-8-18(2)13-26-30(25(32)12-17,16-27(33)36-26)15-22-10-9-19(3)11-23(31)28-21(5)29(34)35-24(28)14-20(22)4/h8,11-12,14,22-26,28,31-32H,5-7,9-10,13,15-16H2,1-4H3/b17-12+,18-8+,19-11-,20-14?/t22-,23-,24+,25-,26-,28-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.64 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163185052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).