5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one

C33H46O8 — CID 67373808

IUPAC5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCC(C)(O)Cc1c(OC)cc2c(c1O)C(=O)CC(c1ccc(OC)c(OC)c1CC=C(C)CCCC(C)(C)O)O2
InChIInChI=1S/C33H46O8/c1-9-33(5,37)19-23-26(39-7)18-28-29(30(23)35)24(34)17-27(41-28)21-14-15-25(38-6)31(40-8)22(21)13-12-20(2)11-10-16-32(3,4)36/h12,14-15,18,27,35-37H,9-11,13,16-17,19H2,1-8H3
InChIKeyIUPMLTRIAUPKFQ-UHFFFAOYSA-N
MW570.72 g/mol
LogP6.26
Rot. Bonds13

About 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one

5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 67373808) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID67373808
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCC(C)(O)Cc1c(OC)cc2c(c1O)C(=O)CC(c1ccc(OC)c(OC)c1CC=C(C)CCCC(C)(C)O)O2
InChIInChI=1S/C33H46O8/c1-9-33(5,37)19-23-26(39-7)18-28-29(30(23)35)24(34)17-27(41-28)21-14-15-25(38-6)31(40-8)22(21)13-12-20(2)11-10-16-32(3,4)36/h12,14-15,18,27,35-37H,9-11,13,16-17,19H2,1-8H3
InChIKeyIUPMLTRIAUPKFQ-UHFFFAOYSA-N
XLogP6.26
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one (CID 67373808) is 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one is CCC(C)(O)Cc1c(OC)cc2c(c1O)C(=O)CC(c1ccc(OC)c(OC)c1CC=C(C)CCCC(C)(C)O)O2.
What is the InChIKey of 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is IUPMLTRIAUPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O8/c1-9-33(5,37)19-23-26(39-7)18-28-29(30(23)35)24(34)17-27(41-28)21-14-15-25(38-6)31(40-8)22(21)13-12-20(2)11-10-16-32(3,4)36/h12,14-15,18,27,35-37H,9-11,13,16-17,19H2,1-8H3.
What are the key properties of 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one?
5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 570.72 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-(7-hydroxy-3,7-dimethyloct-2-enyl)-3,4-dimethoxyphenyl]-6-(2-hydroxy-2-methylbutyl)-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 67373808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).