(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one

C26H30O7 — CID 162952778

IUPAC(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-9,11-12,15,23,27-29,31H,1,10,13H2,2-5H3/b9-8+/t15-,23+/m0/s1
InChIKeyOUUMDNLSQJEMRV-SBBGVMJXSA-N
MW454.52 g/mol
LogP4.58
Rot. Bonds7

About (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one

(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one (PubChem CID 162952778) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one
PubChem CID162952778
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-9,11-12,15,23,27-29,31H,1,10,13H2,2-5H3/b9-8+/t15-,23+/m0/s1
InChIKeyOUUMDNLSQJEMRV-SBBGVMJXSA-N
XLogP4.58
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one (CID 162952778) is (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one is C=C(C)[C@@H](/C=C/C(C)(C)O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O.
What is the InChIKey of (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is OUUMDNLSQJEMRV-SBBGVMJXSA-N. The full InChI is InChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-9,11-12,15,23,27-29,31H,1,10,13H2,2-5H3/b9-8+/t15-,23+/m0/s1.
What are the key properties of (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one?
(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 454.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162952778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).