2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid

C18H28O4 — CID 11066806

IUPAC2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid
SMILESC[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(=O)CC[C@]12C
InChIInChI=1S/C18H28O4/c1-16(10-15(21)22)13-5-4-11-12(19)6-8-17(11,2)18(13,3)9-7-14(16)20/h11,13-14,20H,4-10H2,1-3H3,(H,21,22)/t11-,13-,14-,16-,17-,18-/m1/s1
InChIKeyZDGGQVCFOPCFRU-RUWZBUOGSA-N
MW308.42 g/mol
LogP3.02
Rot. Bonds2

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

2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid (PubChem CID 11066806) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid
PubChem CID11066806
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid
SMILESC[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(=O)CC[C@]12C
InChIInChI=1S/C18H28O4/c1-16(10-15(21)22)13-5-4-11-12(19)6-8-17(11,2)18(13,3)9-7-14(16)20/h11,13-14,20H,4-10H2,1-3H3,(H,21,22)/t11-,13-,14-,16-,17-,18-/m1/s1
InChIKeyZDGGQVCFOPCFRU-RUWZBUOGSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(2'S,3S,4S,4aR,7R,8R,8aR)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 92506143
2-[(3R,4R,5R,8R,9R,10R,12S,13S,14R,15R)-4-(carboxymethyl)-12-hydroxy-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
CID 24970454
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 142097908
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23687889
3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 163007975
2-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid
CID 11283770
2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 54017010
2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374672
methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 91252302
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid?
The IUPAC name of 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid (CID 11066806) is 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid?
The canonical SMILES for 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid is C[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(=O)CC[C@]12C.
What is the InChIKey of 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid?
The InChIKey is ZDGGQVCFOPCFRU-RUWZBUOGSA-N. The full InChI is InChI=1S/C18H28O4/c1-16(10-15(21)22)13-5-4-11-12(19)6-8-17(11,2)18(13,3)9-7-14(16)20/h11,13-14,20H,4-10H2,1-3H3,(H,21,22)/t11-,13-,14-,16-,17-,18-/m1/s1.
What are the key properties of 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid?
2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5aS,6R,7R,9aR,9bR)-7-hydroxy-6,9a,9b-trimethyl-3-oxo-2,3a,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid is sourced from PubChem (CID 11066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).