(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid

C15H22O3 — CID 139585780

IUPAC(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid
SMILESCC1=C[C@@H]2[C@@H]([C@@H](C)C(=O)O)CC=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h4,6,10-14,16H,5,7H2,1-3H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFHZJEKGROMUBDB-RKQHYHRCSA-N
MW250.34 g/mol
LogP2.62
Rot. Bonds2

About (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid

(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid (PubChem CID 139585780) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid
PubChem CID139585780
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid
SMILESCC1=C[C@@H]2[C@@H]([C@@H](C)C(=O)O)CC=C(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h4,6,10-14,16H,5,7H2,1-3H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyFHZJEKGROMUBDB-RKQHYHRCSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid (CID 139585780) is (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid is CC1=C[C@@H]2[C@@H]([C@@H](C)C(=O)O)CC=C(C)[C@@H]2C[C@H]1O.
What is the InChIKey of (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid?
The InChIKey is FHZJEKGROMUBDB-RKQHYHRCSA-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/h4,6,10-14,16H,5,7H2,1-3H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid?
(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 139585780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).