methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C27H46O3 — CID 574350

IUPACmethyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)C1C(C2(C)CCCCC2=O)CCC2(C)C(C(C)CCCC(C)C)CCC12
InChIInChI=1S/C27H46O3/c1-18(2)10-9-11-19(3)20-13-14-21-24(25(29)30-6)22(15-17-26(20,21)4)27(5)16-8-7-12-23(27)28/h18-22,24H,7-17H2,1-6H3
InChIKeyNEXVOLKTCOXRGG-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.83
Rot. Bonds7

About methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 574350) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID574350
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Namemethyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)C1C(C2(C)CCCCC2=O)CCC2(C)C(C(C)CCCC(C)C)CCC12
InChIInChI=1S/C27H46O3/c1-18(2)10-9-11-19(3)20-13-14-21-24(25(29)30-6)22(15-17-26(20,21)4)27(5)16-8-7-12-23(27)28/h18-22,24H,7-17H2,1-6H3
InChIKeyNEXVOLKTCOXRGG-UHFFFAOYSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 11945066
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99571721
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-amine
CID 90882273
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 142279133
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
CID 11896409
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 125030403

Frequently Asked Questions

What is the IUPAC name of methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 574350) is methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is COC(=O)C1C(C2(C)CCCCC2=O)CCC2(C)C(C(C)CCCC(C)C)CCC12.
What is the InChIKey of methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is NEXVOLKTCOXRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-18(2)10-9-11-19(3)20-13-14-21-24(25(29)30-6)22(15-17-26(20,21)4)27(5)16-8-7-12-23(27)28/h18-22,24H,7-17H2,1-6H3.
What are the key properties of methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 418.66 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 574350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).