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

C19H30O4 — CID 3791497

IUPAC3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
SMILESCC1(CCC(=O)O)C(=O)CCC2C1CCC1(C)C2CCC1(C)O
InChIInChI=1S/C19H30O4/c1-17(9-8-16(21)22)13-6-10-18(2)14(7-11-19(18,3)23)12(13)4-5-15(17)20/h12-14,23H,4-11H2,1-3H3,(H,21,22)
InChIKeyUYMHYRPSWIDDSO-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.41
Rot. Bonds3

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

3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid (PubChem CID 3791497) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
PubChem CID3791497
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
SMILESCC1(CCC(=O)O)C(=O)CCC2C1CCC1(C)C2CCC1(C)O
InChIInChI=1S/C19H30O4/c1-17(9-8-16(21)22)13-6-10-18(2)14(7-11-19(18,3)23)12(13)4-5-15(17)20/h12-14,23H,4-11H2,1-3H3,(H,21,22)
InChIKeyUYMHYRPSWIDDSO-UHFFFAOYSA-N
XLogP3.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The IUPAC name of 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid (CID 3791497) is 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid.
What is the SMILES notation for 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The canonical SMILES for 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid is CC1(CCC(=O)O)C(=O)CCC2C1CCC1(C)C2CCC1(C)O.
What is the InChIKey of 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
The InChIKey is UYMHYRPSWIDDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-17(9-8-16(21)22)13-6-10-18(2)14(7-11-19(18,3)23)12(13)4-5-15(17)20/h12-14,23H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid?
3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid has a molecular weight of 322.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid is sourced from PubChem (CID 3791497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).