5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol

C24H30O7 — CID 163081455

IUPAC5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol
SMILESCC(O)C(O)C=Cc1cccc(O)c1COCc1c(O)cccc1C=CC(O)C(C)O
InChIInChI=1S/C24H30O7/c1-15(25)21(27)11-9-17-5-3-7-23(29)19(17)13-31-14-20-18(6-4-8-24(20)30)10-12-22(28)16(2)26/h3-12,15-16,21-22,25-30H,13-14H2,1-2H3
InChIKeyIMWJOFJUOOBDIY-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.32
Rot. Bonds10

About 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol

5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol (PubChem CID 163081455) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol.

Molecular Properties

Compound Name5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol
PubChem CID163081455
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol
SMILESCC(O)C(O)C=Cc1cccc(O)c1COCc1c(O)cccc1C=CC(O)C(C)O
InChIInChI=1S/C24H30O7/c1-15(25)21(27)11-9-17-5-3-7-23(29)19(17)13-31-14-20-18(6-4-8-24(20)30)10-12-22(28)16(2)26/h3-12,15-16,21-22,25-30H,13-14H2,1-2H3
InChIKeyIMWJOFJUOOBDIY-UHFFFAOYSA-N
XLogP2.32
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol?
The IUPAC name of 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol (CID 163081455) is 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol.
What is the SMILES notation for 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol?
The canonical SMILES for 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol is CC(O)C(O)C=Cc1cccc(O)c1COCc1c(O)cccc1C=CC(O)C(C)O.
What is the InChIKey of 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol?
The InChIKey is IMWJOFJUOOBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7/c1-15(25)21(27)11-9-17-5-3-7-23(29)19(17)13-31-14-20-18(6-4-8-24(20)30)10-12-22(28)16(2)26/h3-12,15-16,21-22,25-30H,13-14H2,1-2H3.
What are the key properties of 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol?
5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol has a molecular weight of 430.50 g/mol, XLogP of 2.32, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol is sourced from PubChem (CID 163081455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).