(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

C22H24O6 — CID 162789454

IUPAC(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC
InChIInChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3/t18-/m0/s1
InChIKeyLMJYCCOYYJEVOW-SFHVURJKSA-N
MW384.43 g/mol
LogP4.33
Rot. Bonds5

About (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 162789454) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID162789454
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC
InChIInChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3/t18-/m0/s1
InChIKeyLMJYCCOYYJEVOW-SFHVURJKSA-N
XLogP4.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 162789454) is (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC.
What is the InChIKey of (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is LMJYCCOYYJEVOW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 384.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162789454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).