3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde

C15H20O7 — CID 167088339

IUPAC3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O7/c1-21-11-4-8(6-16)2-3-10(11)22-12-5-9(7-17)13(18)15(20)14(12)19/h2-4,6,9,12-15,17-20H,5,7H2,1H3/t9-,12-,13-,14+,15+/m1/s1
InChIKeyKVWIZLYPEPXIQS-NSAPBPOKSA-N
MW312.32 g/mol
LogP-0.65
Rot. Bonds5

About 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde

3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde (PubChem CID 167088339) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde
PubChem CID167088339
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O7/c1-21-11-4-8(6-16)2-3-10(11)22-12-5-9(7-17)13(18)15(20)14(12)19/h2-4,6,9,12-15,17-20H,5,7H2,1H3/t9-,12-,13-,14+,15+/m1/s1
InChIKeyKVWIZLYPEPXIQS-NSAPBPOKSA-N
XLogP-0.65
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde with MolForge

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Related Compounds

3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 130317743
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
(E)-3-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 25245998
1-[4-[(1R,2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-3-methoxyphenyl]ethanone
CID 165079829

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde?
The IUPAC name of 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde (CID 167088339) is 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde.
What is the SMILES notation for 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde?
The canonical SMILES for 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde is COc1cc(C=O)ccc1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde?
The InChIKey is KVWIZLYPEPXIQS-NSAPBPOKSA-N. The full InChI is InChI=1S/C15H20O7/c1-21-11-4-8(6-16)2-3-10(11)22-12-5-9(7-17)13(18)15(20)14(12)19/h2-4,6,9,12-15,17-20H,5,7H2,1H3/t9-,12-,13-,14+,15+/m1/s1.
What are the key properties of 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde?
3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde has a molecular weight of 312.32 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde is sourced from PubChem (CID 167088339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).