(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C19H30O3 — CID 163078550

IUPAC(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=C2CC[C@@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)[C@H]2CCC1=O
InChIInChI=1S/C19H30O3/c1-12(11-18(21)22)9-10-19(4)13(2)5-6-15-14(3)17(20)8-7-16(15)19/h12-13,16H,5-11H2,1-4H3,(H,21,22)/t12-,13-,16+,19+/m1/s1
InChIKeyQDQZGMMYQOVBSE-LYMQGIMYSA-N
MW306.45 g/mol
LogP4.61
Rot. Bonds5

About (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163078550) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163078550
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=C2CC[C@@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)[C@H]2CCC1=O
InChIInChI=1S/C19H30O3/c1-12(11-18(21)22)9-10-19(4)13(2)5-6-15-14(3)17(20)8-7-16(15)19/h12-13,16H,5-11H2,1-4H3,(H,21,22)/t12-,13-,16+,19+/m1/s1
InChIKeyQDQZGMMYQOVBSE-LYMQGIMYSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,13-Abietadien-18-oic acid
CID 16040
7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5086419
6-Oxocativic acid
CID 23843920
Tessaric Acid
CID 14527134
Diterpene deriv 329
CID 340129
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14466181
(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
Pterodonoic acid
CID 11054003
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
Carissone
CID 11770473
Labd-7-en-15-oic acid
CID 602730
8,15-Isopimaradien-18-oic acid
CID 15627707

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 163078550) is (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=C2CC[C@@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)[C@H]2CCC1=O.
What is the InChIKey of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is QDQZGMMYQOVBSE-LYMQGIMYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(11-18(21)22)9-10-19(4)13(2)5-6-15-14(3)17(20)8-7-16(15)19/h12-13,16H,5-11H2,1-4H3,(H,21,22)/t12-,13-,16+,19+/m1/s1.
What are the key properties of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 306.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163078550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).