[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate

C21H26O3 — CID 174728339

IUPAC[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@](C)(OC(=O)c2cccc3ccccc23)C[C@H]1O
InChIInChI=1S/C21H26O3/c1-14(2)16-11-12-21(3,13-19(16)22)24-20(23)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,14,16,19,22H,11-13H2,1-3H3/t16-,19+,21+/m0/s1
InChIKeyIDMWCKPQYUMLEY-LDQXTDLNSA-N
MW326.44 g/mol
LogP4.57
Rot. Bonds3

About [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate

[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate (PubChem CID 174728339) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
PubChem CID174728339
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@](C)(OC(=O)c2cccc3ccccc23)C[C@H]1O
InChIInChI=1S/C21H26O3/c1-14(2)16-11-12-21(3,13-19(16)22)24-20(23)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,14,16,19,22H,11-13H2,1-3H3/t16-,19+,21+/m0/s1
InChIKeyIDMWCKPQYUMLEY-LDQXTDLNSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-yl-(4-propan-2-ylcyclohexyl)methanone
CID 65425044
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
bromo naphthalene-1-carboxylate
CID 68796403
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] naphthalene-1-carboxylate
CID 101204019
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
2-cyclopropyl-2-methoxy-1-naphthalen-1-ylethanone
CID 116709189
but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
(1-methylcyclopentyl) 5-[4-[5-(1-methylcyclopentyl)oxycarbonylnaphthalen-1-yl]hexan-2-yl]naphthalene-1-carboxylate
CID 71288071
(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
CID 177097512
(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-naphthalen-1-ylmethanone
CID 115275398
N-(2-hydroxycyclobutyl)-N-methylnaphthalene-1-carboxamide
CID 126856656

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate?
The IUPAC name of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate (CID 174728339) is [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate?
The canonical SMILES for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate is CC(C)[C@@H]1CC[C@@](C)(OC(=O)c2cccc3ccccc23)C[C@H]1O.
What is the InChIKey of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate?
The InChIKey is IDMWCKPQYUMLEY-LDQXTDLNSA-N. The full InChI is InChI=1S/C21H26O3/c1-14(2)16-11-12-21(3,13-19(16)22)24-20(23)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,14,16,19,22H,11-13H2,1-3H3/t16-,19+,21+/m0/s1.
What are the key properties of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate?
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate is sourced from PubChem (CID 174728339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).