methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate

C16H22O3 — CID 10015580

IUPACmethyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)C[C@H]1CC[C@H]1C=CCC[C@@H]12
InChIInChI=1S/C16H22O3/c1-19-15(18)16-9-8-13(17)10-12(16)7-6-11-4-2-3-5-14(11)16/h2,4,11-12,14H,3,5-10H2,1H3/t11-,12-,14+,16-/m1/s1
InChIKeyNOGAXFVTKXIVLW-UNIGVISCSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds1

About methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate

methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate (PubChem CID 10015580) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate
PubChem CID10015580
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)C[C@H]1CC[C@H]1C=CCC[C@@H]12
InChIInChI=1S/C16H22O3/c1-19-15(18)16-9-8-13(17)10-12(16)7-6-11-4-2-3-5-14(11)16/h2,4,11-12,14H,3,5-10H2,1H3/t11-,12-,14+,16-/m1/s1
InChIKeyNOGAXFVTKXIVLW-UNIGVISCSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate with MolForge

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Related Compounds

Acanthoic Acid
CID 9817887
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
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 609116
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 10696101
7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 14239484
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 21606659
(1R,4aS,7S,10aR)-7-Ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a,7-trimethyl-9-oxo-1-phenanthrenecarboxylic acid
CID 38349737
7-Keto-ent-pimara-8(14),15-dien-19-oic acid
CID 73356807
methyl (4aS,6aR,6bS,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 44356073
Ursonic acid methyl ester
CID 11317330
Methyl oleanonate
CID 10695622
Methyl isopimarate
CID 3032412

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate (CID 10015580) is methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate is COC(=O)[C@]12CCC(=O)C[C@H]1CC[C@H]1C=CCC[C@@H]12.
What is the InChIKey of methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate?
The InChIKey is NOGAXFVTKXIVLW-UNIGVISCSA-N. The full InChI is InChI=1S/C16H22O3/c1-19-15(18)16-9-8-13(17)10-12(16)7-6-11-4-2-3-5-14(11)16/h2,4,11-12,14H,3,5-10H2,1H3/t11-,12-,14+,16-/m1/s1.
What are the key properties of methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate?
methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate is sourced from PubChem (CID 10015580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).