methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate

C19H32O2 — CID 125462842

IUPACmethyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H](C)[C@@]2(C)[C@@H]3CCCC[C@H]3CC[C@@H]21
InChIInChI=1S/C19H32O2/c1-13-11-12-18(2,17(20)21-4)16-10-9-14-7-5-6-8-15(14)19(13,16)3/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyNPKBKGIKHKREJZ-GJWPJNNNSA-N
MW292.46 g/mol
LogP4.82
Rot. Bonds1

About methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate

methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate (PubChem CID 125462842) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
PubChem CID125462842
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H](C)[C@@]2(C)[C@@H]3CCCC[C@H]3CC[C@@H]21
InChIInChI=1S/C19H32O2/c1-13-11-12-18(2,17(20)21-4)16-10-9-14-7-5-6-8-15(14)19(13,16)3/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyNPKBKGIKHKREJZ-GJWPJNNNSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 2,2,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 70465745
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 22296184
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
CID 86587087
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
CID 165444299
methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 100994861

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate (CID 125462842) is methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CC[C@@H](C)[C@@]2(C)[C@@H]3CCCC[C@H]3CC[C@@H]21.
What is the InChIKey of methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
The InChIKey is NPKBKGIKHKREJZ-GJWPJNNNSA-N. The full InChI is InChI=1S/C19H32O2/c1-13-11-12-18(2,17(20)21-4)16-10-9-14-7-5-6-8-15(14)19(13,16)3/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-,18-,19+/m1/s1.
What are the key properties of methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate?
methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate has a molecular weight of 292.46 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 125462842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).