[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate

C27H42O3 — CID 118730482

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)CCc3ccc(O)cc3)CCC[C@]12C
InChIInChI=1S/C27H42O3/c1-19(2)7-5-8-20(3)23-15-16-24-25(9-6-18-27(23,24)4)30-26(29)17-12-21-10-13-22(28)14-11-21/h10-11,13-14,19-20,23-25,28H,5-9,12,15-18H2,1-4H3/t20-,23-,24+,25+,27-/m1/s1
InChIKeyJARYQZBMLAYQQI-RWDSZGCBSA-N
MW414.63 g/mol
LogP6.92
Rot. Bonds9

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate (PubChem CID 118730482) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate
PubChem CID118730482
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)CCc3ccc(O)cc3)CCC[C@]12C
InChIInChI=1S/C27H42O3/c1-19(2)7-5-8-20(3)23-15-16-24-25(9-6-18-27(23,24)4)30-26(29)17-12-21-10-13-22(28)14-11-21/h10-11,13-14,19-20,23-25,28H,5-9,12,15-18H2,1-4H3/t20-,23-,24+,25+,27-/m1/s1
InChIKeyJARYQZBMLAYQQI-RWDSZGCBSA-N
XLogP6.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 118730485
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
CID 4190064
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-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-3-yl] butanedioate
CID 124897766
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
CID 174274223
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
[(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
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57021321
(1R,3aS,4S,5S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
CID 163081437

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate (CID 118730482) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)CCc3ccc(O)cc3)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate?
The InChIKey is JARYQZBMLAYQQI-RWDSZGCBSA-N. The full InChI is InChI=1S/C27H42O3/c1-19(2)7-5-8-20(3)23-15-16-24-25(9-6-18-27(23,24)4)30-26(29)17-12-21-10-13-22(28)14-11-21/h10-11,13-14,19-20,23-25,28H,5-9,12,15-18H2,1-4H3/t20-,23-,24+,25+,27-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate?
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate has a molecular weight of 414.63 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 118730482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).