[(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate

C29H43BrO4 — CID 11852081

About [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate

[(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate (PubChem CID 11852081) has the molecular formula C29H43BrO4 and a molecular weight of 535.56 g/mol. Its IUPAC name is [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
• PubChem CID: 11852081
• Molecular Formula: C29H43BrO4
• Molecular Weight: 535.56 g/mol
• Exact Mass: 534.23
• IUPAC Name: [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
• SMILES: C=C1CC[C@H](OC(=O)CBr)C/C1=C/C=C1\CCCC2(C)C1CC[C@@H]2[C@@H](C)CCC(=O)C(C)(C)O
• InChI: InChI=1S/C29H43BrO4/c1-19-8-12-23(34-27(32)18-30)17-22(19)11-10-21-7-6-16-29(5)24(13-14-25(21)29)20(2)9-15-26(31)28(3,4)33/h10-11,20,23-25,33H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24+,25?,29?/m0/s1
• InChIKey: AQQMGGAUMJNEML-NFCFCRAGSA-N
• XLogP: 6.86
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate (CID 11852081) is [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate.

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

The canonical SMILES for [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate is C=C1CC[C@H](OC(=O)CBr)C/C1=C/C=C1\CCCC2(C)C1CC[C@@H]2[C@@H](C)CCC(=O)C(C)(C)O.

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

The InChIKey is AQQMGGAUMJNEML-NFCFCRAGSA-N. The full InChI is InChI=1S/C29H43BrO4/c1-19-8-12-23(34-27(32)18-30)17-22(19)11-10-21-7-6-16-29(5)24(13-14-25(21)29)20(2)9-15-26(31)28(3,4)33/h10-11,20,23-25,33H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24+,25?,29?/m0/s1.

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

[(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate has a molecular weight of 535.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z)-3-[(2E)-2-[(1R)-1-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate is sourced from PubChem (CID 11852081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).