(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol

C15H22O6 — CID 122398116

IUPAC(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
SMILESCOc1cccc(/C=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O)c1CO
InChIInChI=1S/C15H22O6/c1-9(17)14(19)15(20)12(18)7-6-10-4-3-5-13(21-2)11(10)8-16/h3-7,9,12,14-20H,8H2,1-2H3/b7-6+/t9-,12+,14-,15+/m0/s1
InChIKeyXAUKEFNFVZJJRQ-DHAMEPLPSA-N
MW298.34 g/mol
LogP-0.34
Rot. Bonds7

About (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol

(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol (PubChem CID 122398116) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol.

Molecular Properties

Compound Name(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
PubChem CID122398116
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
SMILESCOc1cccc(/C=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O)c1CO
InChIInChI=1S/C15H22O6/c1-9(17)14(19)15(20)12(18)7-6-10-4-3-5-13(21-2)11(10)8-16/h3-7,9,12,14-20H,8H2,1-2H3/b7-6+/t9-,12+,14-,15+/m0/s1
InChIKeyXAUKEFNFVZJJRQ-DHAMEPLPSA-N
XLogP-0.34
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol with MolForge

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Related Compounds

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1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol?
The IUPAC name of (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol (CID 122398116) is (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol.
What is the SMILES notation for (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol?
The canonical SMILES for (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol is COc1cccc(/C=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O)c1CO.
What is the InChIKey of (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol?
The InChIKey is XAUKEFNFVZJJRQ-DHAMEPLPSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(17)14(19)15(20)12(18)7-6-10-4-3-5-13(21-2)11(10)8-16/h3-7,9,12,14-20H,8H2,1-2H3/b7-6+/t9-,12+,14-,15+/m0/s1.
What are the key properties of (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol?
(E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol has a molecular weight of 298.34 g/mol, XLogP of -0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol is sourced from PubChem (CID 122398116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).