(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one

C21H22O6 — CID 91110852

IUPAC(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILESCOc1c(CC=C(C)C)cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1O
InChIInChI=1S/C21H22O6/c1-11(2)4-5-12-8-15(19(24)20(25)21(12)26-3)16-10-27-17-9-13(22)6-7-14(17)18(16)23/h4,6-9,16,22,24-25H,5,10H2,1-3H3/t16-/m0/s1
InChIKeyOHMBRCKLOAPNCF-INIZCTEOSA-N
MW370.40 g/mol
LogP3.68
Rot. Bonds4

About (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one

(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 91110852) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
PubChem CID91110852
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILESCOc1c(CC=C(C)C)cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1O
InChIInChI=1S/C21H22O6/c1-11(2)4-5-12-8-15(19(24)20(25)21(12)26-3)16-10-27-17-9-13(22)6-7-14(17)18(16)23/h4,6-9,16,22,24-25H,5,10H2,1-3H3/t16-/m0/s1
InChIKeyOHMBRCKLOAPNCF-INIZCTEOSA-N
XLogP3.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 162877175
7-hydroxy-3-[3-hydroxy-4-(hydroxymethyl)-2-methoxyphenyl]-2,3-dihydrochromen-4-one
CID 131753209
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
CID 100956084
7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 24796965
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163104518
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163007617
7-hydroxy-3-[2-hydroxy-4-(trideuteriomethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 169447672

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one (CID 91110852) is (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one is COc1c(CC=C(C)C)cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1O.
What is the InChIKey of (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is OHMBRCKLOAPNCF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22O6/c1-11(2)4-5-12-8-15(19(24)20(25)21(12)26-3)16-10-27-17-9-13(22)6-7-14(17)18(16)23/h4,6-9,16,22,24-25H,5,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 370.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 91110852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).