[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate

C29H37BrO4 — CID 166627617

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C29H37BrO4/c1-8-27(6)15-22(31)28(7)18(4)11-12-29(14-17(3)23(32)24(28)29)19(5)25(27)34-26(33)21-10-9-20(30)13-16(21)2/h8-10,13,18-19,22,24-25,31H,1,3,11-12,14-15H2,2,4-7H3/t18-,19+,22-,24+,25+,27-,28+,29+/m1/s1
InChIKeyIIWKQJJTGRCIAG-NSXXYBCKSA-N
MW529.52 g/mol
LogP6.44
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate (PubChem CID 166627617) has the molecular formula C29H37BrO4 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate
PubChem CID166627617
Molecular FormulaC29H37BrO4
Molecular Weight529.52 g/mol
Exact Mass528.19
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C29H37BrO4/c1-8-27(6)15-22(31)28(7)18(4)11-12-29(14-17(3)23(32)24(28)29)19(5)25(27)34-26(33)21-10-9-20(30)13-16(21)2/h8-10,13,18-19,22,24-25,31H,1,3,11-12,14-15H2,2,4-7H3/t18-,19+,22-,24+,25+,27-,28+,29+/m1/s1
InChIKeyIIWKQJJTGRCIAG-NSXXYBCKSA-N
XLogP6.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate (CID 166627617) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(Br)cc1C.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate?
The InChIKey is IIWKQJJTGRCIAG-NSXXYBCKSA-N. The full InChI is InChI=1S/C29H37BrO4/c1-8-27(6)15-22(31)28(7)18(4)11-12-29(14-17(3)23(32)24(28)29)19(5)25(27)34-26(33)21-10-9-20(30)13-16(21)2/h8-10,13,18-19,22,24-25,31H,1,3,11-12,14-15H2,2,4-7H3/t18-,19+,22-,24+,25+,27-,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate has a molecular weight of 529.52 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 4-bromo-2-methylbenzoate is sourced from PubChem (CID 166627617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).