(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

C21H22O5 — CID 15895373

IUPAC(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
InChIInChI=1S/C21H22O5/c1-12(2)9-10-14-18(23)21(25-3)19(24)17-15(22)11-16(26-20(14)17)13-7-5-4-6-8-13/h4-9,16,23-24H,10-11H2,1-3H3/t16-/m0/s1
InChIKeyDPWCTCFTFSFYCZ-INIZCTEOSA-N
MW354.40 g/mol
LogP4.32
Rot. Bonds4

About (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 15895373) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID15895373
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
InChIInChI=1S/C21H22O5/c1-12(2)9-10-14-18(23)21(25-3)19(24)17-15(22)11-16(26-20(14)17)13-7-5-4-6-8-13/h4-9,16,23-24H,10-11H2,1-3H3/t16-/m0/s1
InChIKeyDPWCTCFTFSFYCZ-INIZCTEOSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (CID 15895373) is (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2.
What is the InChIKey of (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is DPWCTCFTFSFYCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)9-10-14-18(23)21(25-3)19(24)17-15(22)11-16(26-20(14)17)13-7-5-4-6-8-13/h4-9,16,23-24H,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 354.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15895373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).