(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one

C21H22O7 — CID 100956084

IUPAC(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
SMILESCOc1c(CC=C(C)C)cc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c1O
InChIInChI=1S/C21H22O7/c1-11(2)4-5-12-8-15(17(23)18(24)19(12)27-3)21(26)10-28-16-9-13(22)6-7-14(16)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3/t21-/m1/s1
InChIKeySCZBWEBASVFSHF-OAQYLSRUSA-N
MW386.40 g/mol
LogP2.78
Rot. Bonds4

About (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one

(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one (PubChem CID 100956084) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one.

Molecular Properties

Compound Name(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
PubChem CID100956084
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
SMILESCOc1c(CC=C(C)C)cc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c1O
InChIInChI=1S/C21H22O7/c1-11(2)4-5-12-8-15(17(23)18(24)19(12)27-3)21(26)10-28-16-9-13(22)6-7-14(16)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3/t21-/m1/s1
InChIKeySCZBWEBASVFSHF-OAQYLSRUSA-N
XLogP2.78
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942050
(3S)-3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942051
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704
3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
CID 11494753
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
CID 102319604
7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 74336650
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
CID 162854440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one?
The IUPAC name of (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one (CID 100956084) is (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one.
What is the SMILES notation for (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one?
The canonical SMILES for (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one is COc1c(CC=C(C)C)cc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c1O.
What is the InChIKey of (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one?
The InChIKey is SCZBWEBASVFSHF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(2)4-5-12-8-15(17(23)18(24)19(12)27-3)21(26)10-28-16-9-13(22)6-7-14(16)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3/t21-/m1/s1.
What are the key properties of (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one?
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one has a molecular weight of 386.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one is sourced from PubChem (CID 100956084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).