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

C30H47BrO3 — CID 118243817

IUPAC[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](OC(=O)CBr)CC1O
InChIInChI=1S/C30H47BrO3/c1-20(9-7-15-29(3,4)5)25-13-14-26-22(10-8-16-30(25,26)6)11-12-23-17-24(34-28(33)19-31)18-27(32)21(23)2/h11-12,20,24-27,32H,2,7-10,13-19H2,1,3-6H3/b22-11+,23-12-/t20-,24-,25-,26?,27?,30-/m1/s1
InChIKeyPIKJFNSDDSXFSK-CPGBATGHSA-N
MW535.61 g/mol
LogP7.93
Rot. Bonds7

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

[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate (PubChem CID 118243817) has the molecular formula C30H47BrO3 and a molecular weight of 535.61 g/mol. Its IUPAC name is [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate.

Molecular Properties

Compound Name[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
PubChem CID118243817
Molecular FormulaC30H47BrO3
Molecular Weight535.61 g/mol
Exact Mass534.27
IUPAC Name[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](OC(=O)CBr)CC1O
InChIInChI=1S/C30H47BrO3/c1-20(9-7-15-29(3,4)5)25-13-14-26-22(10-8-16-30(25,26)6)11-12-23-17-24(34-28(33)19-31)18-27(32)21(23)2/h11-12,20,24-27,32H,2,7-10,13-19H2,1,3-6H3/b22-11+,23-12-/t20-,24-,25-,26?,27?,30-/m1/s1
InChIKeyPIKJFNSDDSXFSK-CPGBATGHSA-N
XLogP7.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate with MolForge

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Related Compounds

[(1R)-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]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 123495200
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
CID 59361078
[(1R,3Z)-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]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate
CID 87296273
[(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 89114990
methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 10961516
[(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
[3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
CID 73126767
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
trans-(1S,3Z,5R)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 162342632
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 15052098

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate?
The IUPAC name of [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate (CID 118243817) is [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate.
What is the SMILES notation for [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate?
The canonical SMILES for [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](OC(=O)CBr)CC1O.
What is the InChIKey of [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate?
The InChIKey is PIKJFNSDDSXFSK-CPGBATGHSA-N. The full InChI is InChI=1S/C30H47BrO3/c1-20(9-7-15-29(3,4)5)25-13-14-26-22(10-8-16-30(25,26)6)11-12-23-17-24(34-28(33)19-31)18-27(32)21(23)2/h11-12,20,24-27,32H,2,7-10,13-19H2,1,3-6H3/b22-11+,23-12-/t20-,24-,25-,26?,27?,30-/m1/s1.
What are the key properties of [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate?
[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate has a molecular weight of 535.61 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate is sourced from PubChem (CID 118243817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).