1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid

C17H22O9 — CID 137473867

IUPAC1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CCC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)ccc1O
InChIInChI=1S/C17H22O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2,4,6,11-12,15,18-20,24H,3,5,7-8H2,1H3,(H,22,23)
InChIKeyCHSDRYCISNYRFH-UHFFFAOYSA-N
MW370.35 g/mol
LogP-0.42
Rot. Bonds6

About 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid

1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid (PubChem CID 137473867) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid
PubChem CID137473867
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CCC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)ccc1O
InChIInChI=1S/C17H22O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2,4,6,11-12,15,18-20,24H,3,5,7-8H2,1H3,(H,22,23)
InChIKeyCHSDRYCISNYRFH-UHFFFAOYSA-N
XLogP-0.42
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

CID 175936648
CID 175936648
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CID 75368787
[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 21458090
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CID 154645810
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
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4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
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3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
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(2-oxopyrrolidin-1-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 163444275
methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 10522722

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid (CID 137473867) is 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid is COc1cc(CCC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)ccc1O.
What is the InChIKey of 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid?
The InChIKey is CHSDRYCISNYRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2,4,6,11-12,15,18-20,24H,3,5,7-8H2,1H3,(H,22,23).
What are the key properties of 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid?
1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137473867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).