methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate

C18H24O3 — CID 11066126

IUPACmethyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)=C1CC2
InChIInChI=1S/C18H24O3/c1-12-13-7-11-18(16(20)21-3)9-5-4-6-15(18)17(13,2)10-8-14(12)19/h6H,4-5,7-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyPYRZWDCBYGRESL-ROUUACIJSA-N
MW288.39 g/mol
LogP3.74
Rot. Bonds1

About methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate

methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate (PubChem CID 11066126) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate
PubChem CID11066126
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)=C1CC2
InChIInChI=1S/C18H24O3/c1-12-13-7-11-18(16(20)21-3)9-5-4-6-15(18)17(13,2)10-8-14(12)19/h6H,4-5,7-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyPYRZWDCBYGRESL-ROUUACIJSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate?
The IUPAC name of methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate (CID 11066126) is methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate?
The canonical SMILES for methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate is COC(=O)[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)=C1CC2.
What is the InChIKey of methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate?
The InChIKey is PYRZWDCBYGRESL-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-13-7-11-18(16(20)21-3)9-5-4-6-15(18)17(13,2)10-8-14(12)19/h6H,4-5,7-11H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate?
methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate is sourced from PubChem (CID 11066126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).