(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

C15H22O3 — CID 10514837

IUPAC(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESCC1=CC2C(CC1=O)[C@H](C)CCC2[C@@H](C)C(=O)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h6,8,10-13H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11?,12?,13?/m1/s1
InChIKeyCKWUTTUNGNZZBD-FLOZJGHMSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds2

About (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 10514837) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID10514837
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESCC1=CC2C(CC1=O)[C@H](C)CCC2[C@@H](C)C(=O)O
InChIInChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h6,8,10-13H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11?,12?,13?/m1/s1
InChIKeyCKWUTTUNGNZZBD-FLOZJGHMSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (CID 10514837) is (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is CC1=CC2C(CC1=O)[C@H](C)CCC2[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is CKWUTTUNGNZZBD-FLOZJGHMSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h6,8,10-13H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11?,12?,13?/m1/s1.
What are the key properties of (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 10514837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).