2-[(2S)-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]-5-methylcyclopentan-1-one

C28H40O3 — CID 54478731

About 2-[(2S)-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]-5-methylcyclopentan-1-one

2-[(2S)-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]-5-methylcyclopentan-1-one (PubChem CID 54478731) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(2S)-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]-5-methylcyclopentan-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-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]-5-methylcyclopentan-1-one
• PubChem CID: 54478731
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: 2-[(2S)-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]-5-methylcyclopentan-1-one
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)C=C2CCC(C)C2=O)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C28H40O3/c1-17-7-8-22(27(17)31)14-18(2)24-11-12-25-20(6-5-13-28(24,25)4)9-10-21-15-23(29)16-26(30)19(21)3/h9-10,14,17-18,23-26,29-30H,3,5-8,11-13,15-16H2,1-2,4H3/t17?,18-,23+,24+,25?,26-,28+/m0/s1
• InChIKey: XNMCTEILSPFWFQ-UWHPSIHPSA-N
• XLogP: 5.69
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	5.69
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-[(2S)-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]-5-methylcyclopentan-1-one?

The IUPAC name of 2-[(2S)-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]-5-methylcyclopentan-1-one (CID 54478731) is 2-[(2S)-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]-5-methylcyclopentan-1-one.

What is the SMILES notation for 2-[(2S)-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]-5-methylcyclopentan-1-one?

The canonical SMILES for 2-[(2S)-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]-5-methylcyclopentan-1-one is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)C=C2CCC(C)C2=O)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 2-[(2S)-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]-5-methylcyclopentan-1-one?

The InChIKey is XNMCTEILSPFWFQ-UWHPSIHPSA-N. The full InChI is InChI=1S/C28H40O3/c1-17-7-8-22(27(17)31)14-18(2)24-11-12-25-20(6-5-13-28(24,25)4)9-10-21-15-23(29)16-26(30)19(21)3/h9-10,14,17-18,23-26,29-30H,3,5-8,11-13,15-16H2,1-2,4H3/t17?,18-,23+,24+,25?,26-,28+/m0/s1.

What are the key properties of 2-[(2S)-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]-5-methylcyclopentan-1-one?

2-[(2S)-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]-5-methylcyclopentan-1-one has a molecular weight of 424.63 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-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]-5-methylcyclopentan-1-one is sourced from PubChem (CID 54478731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).