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

C25H38O4 — CID 10692501

IUPAC[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C25H38O4/c1-17(21(26)14-16-24(2,3)28)19-12-13-20-22(11-8-15-25(19,20)4)29-23(27)18-9-6-5-7-10-18/h5-7,9-10,17,19-22,26,28H,8,11-16H2,1-4H3/t17-,19+,20-,21+,22-,25+/m0/s1
InChIKeyZMKLDFKEDNBTAR-QYDHBBJVSA-N
MW402.58 g/mol
LogP4.98
Rot. Bonds7

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

[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (PubChem CID 10692501) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
PubChem CID10692501
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C25H38O4/c1-17(21(26)14-16-24(2,3)28)19-12-13-20-22(11-8-15-25(19,20)4)29-23(27)18-9-6-5-7-10-18/h5-7,9-10,17,19-22,26,28H,8,11-16H2,1-4H3/t17-,19+,20-,21+,22-,25+/m0/s1
InChIKeyZMKLDFKEDNBTAR-QYDHBBJVSA-N
XLogP4.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(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
[(1R,3aR,7aR)-1-[(2S,6S)-6-hydroxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 91320457
[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59142183
(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
(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 102001193
[(4S,7aR)-7a-methyl-1-(2,3,10-trihydroxy-2,10-dimethylundecan-6-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 58828505
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
CID 69234399
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
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
[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
CID 158915879
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935598

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (CID 10692501) is [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The InChIKey is ZMKLDFKEDNBTAR-QYDHBBJVSA-N. The full InChI is InChI=1S/C25H38O4/c1-17(21(26)14-16-24(2,3)28)19-12-13-20-22(11-8-15-25(19,20)4)29-23(27)18-9-6-5-7-10-18/h5-7,9-10,17,19-22,26,28H,8,11-16H2,1-4H3/t17-,19+,20-,21+,22-,25+/m0/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate has a molecular weight of 402.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is sourced from PubChem (CID 10692501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).