[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol

C21H24O8S — CID 166921870

IUPAC[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
SMILESCOc1cc(CO)cc(-c2cc(CO)cc(OS)c2OCC2CO2)c1OCC1CO1
InChIInChI=1S/C21H24O8S/c1-24-18-4-12(6-22)2-16(20(18)27-10-14-8-25-14)17-3-13(7-23)5-19(29-30)21(17)28-11-15-9-26-15/h2-5,14-15,22-23,30H,6-11H2,1H3
InChIKeyALMAGROTLBGOQH-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.13
Rot. Bonds11

About [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol

[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol (PubChem CID 166921870) has the molecular formula C21H24O8S and a molecular weight of 436.48 g/mol. Its IUPAC name is [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
PubChem CID166921870
Molecular FormulaC21H24O8S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Name[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
SMILESCOc1cc(CO)cc(-c2cc(CO)cc(OS)c2OCC2CO2)c1OCC1CO1
InChIInChI=1S/C21H24O8S/c1-24-18-4-12(6-22)2-16(20(18)27-10-14-8-25-14)17-3-13(7-23)5-19(29-30)21(17)28-11-15-9-26-15/h2-5,14-15,22-23,30H,6-11H2,1H3
InChIKeyALMAGROTLBGOQH-UHFFFAOYSA-N
XLogP2.13
TPSA102.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
CID 139407134
[4-(cyclobutylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 65458991
2-[(3,4,5-trimethoxyphenyl)methyl]oxirane
CID 12052944
[4-(cyclohexylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 15752535
4-(hydroxymethyl)-2-methoxyphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175343133
[3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 79171963
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
CID 170181346
[4-(hydroxymethyl)-6-methoxy-9,10-bis(oxiran-2-ylmethoxy)-5,8-dihydroanthracen-2-yl]methanol
CID 90147696
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanol
CID 61343380

Frequently Asked Questions

What is the IUPAC name of [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol?
The IUPAC name of [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol (CID 166921870) is [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol?
The canonical SMILES for [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol is COc1cc(CO)cc(-c2cc(CO)cc(OS)c2OCC2CO2)c1OCC1CO1.
What is the InChIKey of [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol?
The InChIKey is ALMAGROTLBGOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8S/c1-24-18-4-12(6-22)2-16(20(18)27-10-14-8-25-14)17-3-13(7-23)5-19(29-30)21(17)28-11-15-9-26-15/h2-5,14-15,22-23,30H,6-11H2,1H3.
What are the key properties of [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol?
[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol has a molecular weight of 436.48 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 166921870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).