(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one

C27H40O2 — CID 101348143

IUPAC(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one
SMILESCC#CC[C@H]1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]2OC[C@@H](C)[C@@H]21
InChIInChI=1S/C27H40O2/c1-7-8-15-23-24(26(28)27-25(23)22(6)18-29-27)17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,16,22-25,27H,9-10,12,14-15,17-18H2,1-6H3/b20-13+,21-16+/t22-,23+,24?,25-,27-/m1/s1
InChIKeyVPJXODYPSFEHQI-JYXAWQCKSA-N
MW396.62 g/mol
LogP6.68
Rot. Bonds9

About (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one

(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one (PubChem CID 101348143) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one.

Molecular Properties

Compound Name(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one
PubChem CID101348143
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one
SMILESCC#CC[C@H]1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]2OC[C@@H](C)[C@@H]21
InChIInChI=1S/C27H40O2/c1-7-8-15-23-24(26(28)27-25(23)22(6)18-29-27)17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,16,22-25,27H,9-10,12,14-15,17-18H2,1-6H3/b20-13+,21-16+/t22-,23+,24?,25-,27-/m1/s1
InChIKeyVPJXODYPSFEHQI-JYXAWQCKSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one with MolForge

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Related Compounds

(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-3,5-dimethyl-6-oxo-4-(3-trimethylsilylprop-2-ynyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
CID 134841228
(3S,3aS,4R,5S,6aR)-5-[(2E,6E)-3,7-dimethyl-9-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]nona-2,6-dienyl]-4-hexa-2,4-diynyl-3,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-6-one
CID 134885072
(3E,7E,11S,12E,15R,16S,17S,20R)-4,8,12,17-tetramethyl-11-tri(propan-2-yl)silyloxy-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
CID 11364540
(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
CID 11485995
(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
CID 11736777
(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
CID 101348148

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one?
The IUPAC name of (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one (CID 101348143) is (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one.
What is the SMILES notation for (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one?
The canonical SMILES for (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one is CC#CC[C@H]1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]2OC[C@@H](C)[C@@H]21.
What is the InChIKey of (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one?
The InChIKey is VPJXODYPSFEHQI-JYXAWQCKSA-N. The full InChI is InChI=1S/C27H40O2/c1-7-8-15-23-24(26(28)27-25(23)22(6)18-29-27)17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h11,13,16,22-25,27H,9-10,12,14-15,17-18H2,1-6H3/b20-13+,21-16+/t22-,23+,24?,25-,27-/m1/s1.
What are the key properties of (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one?
(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one has a molecular weight of 396.62 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one is sourced from PubChem (CID 101348143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).