(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol

C22H26O8 — CID 163018998

IUPAC(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol
SMILESCOc1cc([C@@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@H]2CO2)cc1OC
InChIInChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21+,22-
InChIKeyFQTWUNWPYHHEKJ-MTIDIVMFSA-N
MW418.44 g/mol
LogP2.25
Rot. Bonds9

About (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol

(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol (PubChem CID 163018998) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol.

Molecular Properties

Compound Name(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol
PubChem CID163018998
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol
SMILESCOc1cc([C@@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@H]2CO2)cc1OC
InChIInChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21+,22-
InChIKeyFQTWUNWPYHHEKJ-MTIDIVMFSA-N
XLogP2.25
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol?
The IUPAC name of (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol (CID 163018998) is (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol.
What is the SMILES notation for (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol?
The canonical SMILES for (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol is COc1cc([C@@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@H]2CO2)cc1OC.
What is the InChIKey of (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol?
The InChIKey is FQTWUNWPYHHEKJ-MTIDIVMFSA-N. The full InChI is InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21+,22-.
What are the key properties of (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol?
(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol has a molecular weight of 418.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol is sourced from PubChem (CID 163018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).