(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C27H35BrO2 — CID 162645571

IUPAC(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCc4ccc(Br)cc4)CCC[C@@]23C)C1
InChIInChI=1S/C27H35BrO2/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(22,3)14-6-15-27(23,4)24(29)30-18-19-7-10-21(28)11-8-19/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3/t20-,23-,25-,26-,27+/m0/s1
InChIKeyFFZMIZAGNWUWPA-UVCDWSHASA-N
MW471.48 g/mol
LogP7.63
Rot. Bonds4

About (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 162645571) has the molecular formula C27H35BrO2 and a molecular weight of 471.48 g/mol. Its IUPAC name is (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID162645571
Molecular FormulaC27H35BrO2
Molecular Weight471.48 g/mol
Exact Mass470.18
IUPAC Name(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCc4ccc(Br)cc4)CCC[C@@]23C)C1
InChIInChI=1S/C27H35BrO2/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(22,3)14-6-15-27(23,4)24(29)30-18-19-7-10-21(28)11-8-19/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3/t20-,23-,25-,26-,27+/m0/s1
InChIKeyFFZMIZAGNWUWPA-UVCDWSHASA-N
XLogP7.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

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CID 137655193
(4aS,6aS,6bR,8aS,12aS,12bR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 25099095
2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
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CID 122195925
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CID 162661103
(2-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
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CID 11090103
Kaurenoic acid benzyl ester
CID 11552917
(4aS,6aS,6bR,12aR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
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Grandiflorenic acid benzyl ester
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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 162645571) is (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCc4ccc(Br)cc4)CCC[C@@]23C)C1.
What is the InChIKey of (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is FFZMIZAGNWUWPA-UVCDWSHASA-N. The full InChI is InChI=1S/C27H35BrO2/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(22,3)14-6-15-27(23,4)24(29)30-18-19-7-10-21(28)11-8-19/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3/t20-,23-,25-,26-,27+/m0/s1.
What are the key properties of (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 162645571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).