trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C23H40O2Si — CID 91749955

IUPACtrimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@@](C)(CCC[C@]2(C)C(=O)O[Si](C)(C)C)C1C/C=C(/C)CC
InChIInChI=1S/C23H40O2Si/c1-9-17(2)11-13-19-18(3)12-14-20-22(19,4)15-10-16-23(20,5)21(24)25-26(6,7)8/h11,19-20H,3,9-10,12-16H2,1-2,4-8H3/b17-11-/t19?,20?,22-,23-/m0/s1
InChIKeyXDOALGMSEJUNPF-OLIVCDGDSA-N
MW376.66 g/mol
LogP6.89
Rot. Bonds5

About trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 91749955) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID91749955
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Nametrimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@@](C)(CCC[C@]2(C)C(=O)O[Si](C)(C)C)C1C/C=C(/C)CC
InChIInChI=1S/C23H40O2Si/c1-9-17(2)11-13-19-18(3)12-14-20-22(19,4)15-10-16-23(20,5)21(24)25-26(6,7)8/h11,19-20H,3,9-10,12-16H2,1-2,4-8H3/b17-11-/t19?,20?,22-,23-/m0/s1
InChIKeyXDOALGMSEJUNPF-OLIVCDGDSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

Pimaric Acid
CID 220338
(-)-Sandaracopimaric acid
CID 221580
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Dihydroabietic acid
CID 227277
(1R,4As,4Br,7R,10As)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid
CID 10086296
(1S,4AR,10AR)-7-Ethenyl-1,4A,7-trimethyl-3,4,4B,5,6,9,10,10A-octahydro-2H-phenanthrene-1-carboxylic acid
CID 45783058
(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 5316148
Pimar-8(14)-en-18-oic acid
CID 220339
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
(1R,7R)-7-Ethenyl-1,4A,7-trimethyl-3,4,4B,5,6,9,10,10A-octahydro-2H-phenanthrene-1-carboxylic acid
CID 23844089

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 91749955) is trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2[C@@](C)(CCC[C@]2(C)C(=O)O[Si](C)(C)C)C1C/C=C(/C)CC.
What is the InChIKey of trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is XDOALGMSEJUNPF-OLIVCDGDSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-9-17(2)11-13-19-18(3)12-14-20-22(19,4)15-10-16-23(20,5)21(24)25-26(6,7)8/h11,19-20H,3,9-10,12-16H2,1-2,4-8H3/b17-11-/t19?,20?,22-,23-/m0/s1.
What are the key properties of trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 376.66 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (1S,4aS)-1,4a-dimethyl-6-methylidene-5-[(Z)-3-methylpent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 91749955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).