4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid

C29H38O8 — CID 91423827

IUPAC4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)CC1OCc1ccccc1.O=C(O)C1CCC(O)C(OCc2ccccc2)C1
InChIInChI=1S/C15H20O4.C14H18O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h2-6,12-14H,7-10H2,1H3,(H,16,17);1-5,11-13,15H,6-9H2,(H,16,17)
InChIKeyXHJJJOVAWOZHHV-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.29
Rot. Bonds9

About 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid

4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid (PubChem CID 91423827) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
PubChem CID91423827
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)CC1OCc1ccccc1.O=C(O)C1CCC(O)C(OCc2ccccc2)C1
InChIInChI=1S/C15H20O4.C14H18O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h2-6,12-14H,7-10H2,1H3,(H,16,17);1-5,11-13,15H,6-9H2,(H,16,17)
InChIKeyXHJJJOVAWOZHHV-UHFFFAOYSA-N
XLogP4.29
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3S)-2-methoxy-3-phenylmethoxycyclopentan-1-ol
CID 139810577
(1S,3S,4R)-4-hydroxy-3-methoxycyclohexane-1-carboxylic acid
CID 139598760
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1R,2R,5R)-2-methoxy-5-phenylmethoxycyclohexan-1-ol
CID 14666183
4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
(1S,2R,3S,4S,5S)-5-methoxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10671161
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid (CID 91423827) is 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid is COC1CCC(C(=O)O)CC1OCc1ccccc1.O=C(O)C1CCC(O)C(OCc2ccccc2)C1.
What is the InChIKey of 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid?
The InChIKey is XHJJJOVAWOZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C14H18O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h2-6,12-14H,7-10H2,1H3,(H,16,17);1-5,11-13,15H,6-9H2,(H,16,17).
What are the key properties of 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid?
4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 91423827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).