1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one

C26H30O5 — CID 162928502

IUPAC1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCCc1cc(C=CC(=O)c2cc3c(cc2O)OC(C(C)(C)O)C3)ccc1O
InChIInChI=1S/C26H30O5/c1-16(2)6-5-7-18-12-17(8-10-21(18)27)9-11-22(28)20-13-19-14-25(26(3,4)30)31-24(19)15-23(20)29/h6,8-13,15,25,27,29-30H,5,7,14H2,1-4H3
InChIKeyWPBPIIAWPDVRDS-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.97
Rot. Bonds7

About 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one

1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one (PubChem CID 162928502) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one
PubChem CID162928502
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCCc1cc(C=CC(=O)c2cc3c(cc2O)OC(C(C)(C)O)C3)ccc1O
InChIInChI=1S/C26H30O5/c1-16(2)6-5-7-18-12-17(8-10-21(18)27)9-11-22(28)20-13-19-14-25(26(3,4)30)31-24(19)15-23(20)29/h6,8-13,15,25,27,29-30H,5,7,14H2,1-4H3
InChIKeyWPBPIIAWPDVRDS-UHFFFAOYSA-N
XLogP4.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Genistein
CID 5280961
2-Hydroxy-4-methoxybenzophenone
CID 4632
Octabenzone
CID 15797
Apigenin
CID 5280443
Diosmetin
CID 5281612
Hesperetin
CID 72281
Naringenin
CID 439246
Daidzein
CID 5281708
Chrysin
CID 5281607
Daidzin
CID 107971
Usnic Acid
CID 5646
Puerarin
CID 5281807

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one (CID 162928502) is 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one is CC(C)=CCCc1cc(C=CC(=O)c2cc3c(cc2O)OC(C(C)(C)O)C3)ccc1O.
What is the InChIKey of 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one?
The InChIKey is WPBPIIAWPDVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-16(2)6-5-7-18-12-17(8-10-21(18)27)9-11-22(28)20-13-19-14-25(26(3,4)30)31-24(19)15-23(20)29/h6,8-13,15,25,27,29-30H,5,7,14H2,1-4H3.
What are the key properties of 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one?
1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one has a molecular weight of 422.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162928502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).