(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid

C15H22O3 — CID 171037993

IUPAC(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(C)C)[C@H]2C=C(C(=O)O)CC[C@@]12O
InChIInChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1
InChIKeyNFLBVGKKTLLOJM-GZBFAFLISA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds2

About (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid

(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid (PubChem CID 171037993) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid
PubChem CID171037993
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(C)C)[C@H]2C=C(C(=O)O)CC[C@@]12O
InChIInChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1
InChIKeyNFLBVGKKTLLOJM-GZBFAFLISA-N
XLogP2.76
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 ≤ 52.76
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 (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid?
The IUPAC name of (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid (CID 171037993) is (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid?
The canonical SMILES for (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid is CC1=CC[C@@H](C(C)C)[C@H]2C=C(C(=O)O)CC[C@@]12O.
What is the InChIKey of (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid?
The InChIKey is NFLBVGKKTLLOJM-GZBFAFLISA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1.
What are the key properties of (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid?
(4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,7,8,8a-tetrahydro-3H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 171037993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).