(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid

C15H24O3 — CID 170989696

IUPAC(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC[C@H]1[C@@H](O)C[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C
InChIInChI=1S/C15H24O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10-,11+,12-,14-,15+/m0/s1
InChIKeyUMMLOOZPPHCQFA-RQJMXFNBSA-N
MW252.35 g/mol
LogP2.53
Rot. Bonds1

About (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid

(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid (PubChem CID 170989696) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid
PubChem CID170989696
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC[C@H]1[C@@H](O)C[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C
InChIInChI=1S/C15H24O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10-,11+,12-,14-,15+/m0/s1
InChIKeyUMMLOOZPPHCQFA-RQJMXFNBSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid?
The IUPAC name of (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid (CID 170989696) is (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid.
What is the SMILES notation for (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid?
The canonical SMILES for (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid is C[C@H]1[C@@H](O)C[C@@H]2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C.
What is the InChIKey of (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid?
The InChIKey is UMMLOOZPPHCQFA-RQJMXFNBSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10-,11+,12-,14-,15+/m0/s1.
What are the key properties of (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid?
(2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,3bR,5S,6aS,7aS)-2-hydroxy-3,3a,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylic acid is sourced from PubChem (CID 170989696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).