2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one

C27H38O3 — CID 54447679

About 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one

2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one (PubChem CID 54447679) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one
• PubChem CID: 54447679
• Molecular Formula: C27H38O3
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28
• IUPAC Name: 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=C2CCCC2=O)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C27H38O3/c1-17(14-21-6-4-8-25(21)29)23-11-12-24-19(7-5-13-27(23,24)3)9-10-20-15-22(28)16-26(30)18(20)2/h9-10,14,17,22-24,26,28,30H,2,4-8,11-13,15-16H2,1,3H3/t17-,22-,23-,24?,26+,27-/m1/s1
• InChIKey: WSRRBZVENXWTIG-YQEINTELSA-N
• XLogP: 5.44
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one?

The IUPAC name of 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one (CID 54447679) is 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one.

What is the SMILES notation for 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one?

The canonical SMILES for 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=C2CCCC2=O)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one?

The InChIKey is WSRRBZVENXWTIG-YQEINTELSA-N. The full InChI is InChI=1S/C27H38O3/c1-17(14-21-6-4-8-25(21)29)23-11-12-24-19(7-5-13-27(23,24)3)9-10-20-15-22(28)16-26(30)18(20)2/h9-10,14,17,22-24,26,28,30H,2,4-8,11-13,15-16H2,1,3H3/t17-,22-,23-,24?,26+,27-/m1/s1.

What are the key properties of 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one?

2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one has a molecular weight of 410.60 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]cyclopentan-1-one is sourced from PubChem (CID 54447679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).