(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C15H22O3 — CID 45380212

IUPAC(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC1=C[C@@H]2[C@@H](C(C)CO)CC=C(C(=O)O)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10?,11-,12+,14-/m1/s1
InChIKeyXBUHBZLIZBPSET-GPWHNMLOSA-N
MW250.34 g/mol
LogP2.62
Rot. Bonds3

About (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 45380212) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID45380212
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC1=C[C@@H]2[C@@H](C(C)CO)CC=C(C(=O)O)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10?,11-,12+,14-/m1/s1
InChIKeyXBUHBZLIZBPSET-GPWHNMLOSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 45380212) is (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid is CC1=C[C@@H]2[C@@H](C(C)CO)CC=C(C(=O)O)[C@@H]2CC1.
What is the InChIKey of (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is XBUHBZLIZBPSET-GPWHNMLOSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10?,11-,12+,14-/m1/s1.
What are the key properties of (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 45380212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).