[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate

C32H49NO3 — CID 90843475

About [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate

[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate (PubChem CID 90843475) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate.

Molecular Properties

• Compound Name: [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
• PubChem CID: 90843475
• Molecular Formula: C32H49NO3
• Molecular Weight: 495.75 g/mol
• Exact Mass: 495.37
• IUPAC Name: [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
• SMILES: C=C1CC[C@H](OC(=O)CCCC#N)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
• InChI: InChI=1S/C32H49NO3/c1-23-13-16-27(36-30(34)12-6-7-21-33)22-26(23)15-14-25-11-9-20-32(5)28(17-18-29(25)32)24(2)10-8-19-31(3,4)35/h14-15,24,27-29,35H,1,6-13,16-20,22H2,2-5H3/t24-,27+,28-,29?,32-/m1/s1
• InChIKey: HVROEWHQPDAJPU-MIISNDTHSA-N
• XLogP: 7.98
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.75
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate?

The IUPAC name of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate (CID 90843475) is [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate.

What is the SMILES notation for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate?

The canonical SMILES for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate is C=C1CC[C@H](OC(=O)CCCC#N)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O.

What is the InChIKey of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate?

The InChIKey is HVROEWHQPDAJPU-MIISNDTHSA-N. The full InChI is InChI=1S/C32H49NO3/c1-23-13-16-27(36-30(34)12-6-7-21-33)22-26(23)15-14-25-11-9-20-32(5)28(17-18-29(25)32)24(2)10-8-19-31(3,4)35/h14-15,24,27-29,35H,1,6-13,16-20,22H2,2-5H3/t24-,27+,28-,29?,32-/m1/s1.

What are the key properties of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate?

[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate has a molecular weight of 495.75 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate is sourced from PubChem (CID 90843475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).