[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate

C20H22O9S — CID 162817191

IUPAC[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(C2OCC3C(c4ccc(OS(=O)(=O)O)c(OC)c4)OCC23)ccc1O
InChIInChI=1S/C20H22O9S/c1-25-17-7-11(3-5-15(17)21)19-13-9-28-20(14(13)10-27-19)12-4-6-16(18(8-12)26-2)29-30(22,23)24/h3-8,13-14,19-21H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyODEQQZORHQBZKE-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.67
Rot. Bonds6

About [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate

[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate (PubChem CID 162817191) has the molecular formula C20H22O9S and a molecular weight of 438.45 g/mol. Its IUPAC name is [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
PubChem CID162817191
Molecular FormulaC20H22O9S
Molecular Weight438.45 g/mol
Exact Mass438.10
IUPAC Name[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(C2OCC3C(c4ccc(OS(=O)(=O)O)c(OC)c4)OCC23)ccc1O
InChIInChI=1S/C20H22O9S/c1-25-17-7-11(3-5-15(17)21)19-13-9-28-20(14(13)10-27-19)12-4-6-16(18(8-12)26-2)29-30(22,23)24/h3-8,13-14,19-21H,9-10H2,1-2H3,(H,22,23,24)
InChIKeyODEQQZORHQBZKE-UHFFFAOYSA-N
XLogP2.67
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate with MolForge

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Related Compounds

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CID 65373
Piperitol
CID 10247670
(+)-Lariciresinol
CID 332427
(+)-Pinoresinol
CID 73399
(-)-Combretastatin
CID 9895264
(-)-Pinoresinol
CID 12309636
(-)-Lariciresinol
CID 23815394
(+)-Sesamin dicatechol
CID 46881231
8-Hydroxypinoresinol
CID 3010930
Dihydroguaiaretic Acid
CID 161924
Syringaresinol, (+)-
CID 443023
5-[(2S)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
CID 100154

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate?
The IUPAC name of [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate (CID 162817191) is [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate.
What is the SMILES notation for [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate?
The canonical SMILES for [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate is COc1cc(C2OCC3C(c4ccc(OS(=O)(=O)O)c(OC)c4)OCC23)ccc1O.
What is the InChIKey of [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate?
The InChIKey is ODEQQZORHQBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9S/c1-25-17-7-11(3-5-15(17)21)19-13-9-28-20(14(13)10-27-19)12-4-6-16(18(8-12)26-2)29-30(22,23)24/h3-8,13-14,19-21H,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate?
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate has a molecular weight of 438.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate is sourced from PubChem (CID 162817191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).