methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate

C15H20O4 — CID 176958081

IUPACmethyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2C[C@H](OC)CC[C@@H]2O)cc1
InChIInChI=1S/C15H20O4/c1-18-12-7-8-14(16)13(9-12)10-3-5-11(6-4-10)15(17)19-2/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13?,14+/m1/s1
InChIKeyNVXVHASCTXNVDQ-YIOYIWSBSA-N
MW264.32 g/mol
LogP2.12
Rot. Bonds3

About methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate

methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate (PubChem CID 176958081) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
PubChem CID176958081
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2C[C@H](OC)CC[C@@H]2O)cc1
InChIInChI=1S/C15H20O4/c1-18-12-7-8-14(16)13(9-12)10-3-5-11(6-4-10)15(17)19-2/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13?,14+/m1/s1
InChIKeyNVXVHASCTXNVDQ-YIOYIWSBSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
(-)-Menthyl benzoate
CID 93868
Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
CID 826096
4-Cyclohexylbenzoic acid
CID 88337
Monomethyl terephthalate
CID 15513
Methyl 4-biphenylcarboxylate
CID 69757
Methyl 4-(4-hydroxybutyl)benzoate
CID 14603109
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-
CID 170088
2-[4-(Methoxycarbonyl)phenyl]-2-methylpropanoic acid
CID 19372142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate?
The IUPAC name of methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate (CID 176958081) is methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate?
The canonical SMILES for methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate is COC(=O)c1ccc(C2C[C@H](OC)CC[C@@H]2O)cc1.
What is the InChIKey of methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate?
The InChIKey is NVXVHASCTXNVDQ-YIOYIWSBSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-12-7-8-14(16)13(9-12)10-3-5-11(6-4-10)15(17)19-2/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13?,14+/m1/s1.
What are the key properties of methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate?
methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate is sourced from PubChem (CID 176958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).