[(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-methoxybenzoate

C29H38O5 — CID 166635060

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-methoxybenzoate
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(OC)cc1
InChIInChI=1S/C29H38O5/c1-8-27(5)16-22(30)28(6)18(3)13-14-29(15-17(2)23(31)24(28)29)19(4)25(27)34-26(32)20-9-11-21(33-7)12-10-20/h8-12,18-19,22,24-25,30H,1-2,13-16H2,3-7H3/t18-,19+,22-,24+,25+,27-,28+,29+/m1/s1
InChIKeySWGYXYADFKRFKW-NSXXYBCKSA-N
MW466.62 g/mol
LogP5.38
Rot. Bonds4

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-methoxybenzoate

[(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-methoxybenzoate (PubChem CID 166635060) has the molecular formula C29H38O5 and a molecular weight of 466.62 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-methoxybenzoate.

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-methoxybenzoate
PubChem CID166635060
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
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-methoxybenzoate
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(OC)cc1
InChIInChI=1S/C29H38O5/c1-8-27(5)16-22(30)28(6)18(3)13-14-29(15-17(2)23(31)24(28)29)19(4)25(27)34-26(32)20-9-11-21(33-7)12-10-20/h8-12,18-19,22,24-25,30H,1-2,13-16H2,3-7H3/t18-,19+,22-,24+,25+,27-,28+,29+/m1/s1
InChIKeySWGYXYADFKRFKW-NSXXYBCKSA-N
XLogP5.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxybenzoate 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-methoxybenzoate?
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-methoxybenzoate (CID 166635060) 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-methoxybenzoate.
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-methoxybenzoate?
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-methoxybenzoate 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(OC)cc1.
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-methoxybenzoate?
The InChIKey is SWGYXYADFKRFKW-NSXXYBCKSA-N. The full InChI is InChI=1S/C29H38O5/c1-8-27(5)16-22(30)28(6)18(3)13-14-29(15-17(2)23(31)24(28)29)19(4)25(27)34-26(32)20-9-11-21(33-7)12-10-20/h8-12,18-19,22,24-25,30H,1-2,13-16H2,3-7H3/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-methoxybenzoate?
[(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-methoxybenzoate has a molecular weight of 466.62 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxybenzoate is sourced from PubChem (CID 166635060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).