2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

C19H30O4 — CID 7054938

IUPAC2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC[C@H](CC(=O)O)[C@@](C)(CC(=O)O)[C@H]1CC2
InChIInChI=1S/C19H30O4/c1-18-8-3-4-14(18)13-6-5-12(10-16(20)21)19(2,11-17(22)23)15(13)7-9-18/h12-15H,3-11H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,14-,15+,18-,19-/m1/s1
InChIKeyPVBHAUBUOVCYIN-YALWORMISA-N
MW322.45 g/mol
LogP4.18
Rot. Bonds4

About 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (PubChem CID 7054938) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
PubChem CID7054938
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC[C@H](CC(=O)O)[C@@](C)(CC(=O)O)[C@H]1CC2
InChIInChI=1S/C19H30O4/c1-18-8-3-4-14(18)13-6-5-12(10-16(20)21)19(2,11-17(22)23)15(13)7-9-18/h12-15H,3-11H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,14-,15+,18-,19-/m1/s1
InChIKeyPVBHAUBUOVCYIN-YALWORMISA-N
XLogP4.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid with MolForge

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Related Compounds

2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 75149873
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
3-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
CID 171358082
(3S,4R)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 146035865
(3aS,3bS,9aR,9bR,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57110909
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
(3R,5S,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70615254
[(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 167490487
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The IUPAC name of 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (CID 7054938) is 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The canonical SMILES for 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is C[C@]12CCC[C@@H]1[C@@H]1CC[C@H](CC(=O)O)[C@@](C)(CC(=O)O)[C@H]1CC2.
What is the InChIKey of 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The InChIKey is PVBHAUBUOVCYIN-YALWORMISA-N. The full InChI is InChI=1S/C19H30O4/c1-18-8-3-4-14(18)13-6-5-12(10-16(20)21)19(2,11-17(22)23)15(13)7-9-18/h12-15H,3-11H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,14-,15+,18-,19-/m1/s1.
What are the key properties of 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid has a molecular weight of 322.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is sourced from PubChem (CID 7054938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).