[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate

C20H28O8 — CID 67633868

IUPAC[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(OC(=O)C2CCCCC2)cc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c1-26-14-8-7-12(27-20(25)11-5-3-2-4-6-11)9-13(14)19-18(24)17(23)16(22)15(10-21)28-19/h7-9,11,15-19,21-24H,2-6,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyXYWAPQQMKOMVAS-SPOLIRPYSA-N
MW396.44 g/mol
LogP0.70
Rot. Bonds5

About [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate

[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate (PubChem CID 67633868) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate
PubChem CID67633868
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(OC(=O)C2CCCCC2)cc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c1-26-14-8-7-12(27-20(25)11-5-3-2-4-6-11)9-13(14)19-18(24)17(23)16(22)15(10-21)28-19/h7-9,11,15-19,21-24H,2-6,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyXYWAPQQMKOMVAS-SPOLIRPYSA-N
XLogP0.70
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 160635908
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
(2S,3R,4R,5S,6R)-2-[5-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-chloro-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285738
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate (CID 67633868) is [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate is COc1ccc(OC(=O)C2CCCCC2)cc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate?
The InChIKey is XYWAPQQMKOMVAS-SPOLIRPYSA-N. The full InChI is InChI=1S/C20H28O8/c1-26-14-8-7-12(27-20(25)11-5-3-2-4-6-11)9-13(14)19-18(24)17(23)16(22)15(10-21)28-19/h7-9,11,15-19,21-24H,2-6,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate?
[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate has a molecular weight of 396.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 67633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).