(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one

C24H18O6 — CID 124880025

IUPAC(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc(C(=O)c3ccccc3)c2O)O1
InChIInChI=1S/C24H18O6/c25-21-13-17(15-6-8-18-20(12-15)29-11-10-28-18)22-19(30-21)9-7-16(24(22)27)23(26)14-4-2-1-3-5-14/h1-9,12,17,27H,10-11,13H2/t17-/m1/s1
InChIKeyYPCUHKRTFFNWKI-QGZVFWFLSA-N
MW402.40 g/mol
LogP3.84
Rot. Bonds3

About (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one

(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 124880025) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
PubChem CID124880025
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc(C(=O)c3ccccc3)c2O)O1
InChIInChI=1S/C24H18O6/c25-21-13-17(15-6-8-18-20(12-15)29-11-10-28-18)22-19(30-21)9-7-16(24(22)27)23(26)14-4-2-1-3-5-14/h1-9,12,17,27H,10-11,13H2/t17-/m1/s1
InChIKeyYPCUHKRTFFNWKI-QGZVFWFLSA-N
XLogP3.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
CID 126418948
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
CID 125122081
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
(4R)-6-acetyl-5-hydroxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one
CID 99991768
methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
CID 124879200
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090

Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one (CID 124880025) is (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one is O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc(C(=O)c3ccccc3)c2O)O1.
What is the InChIKey of (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is YPCUHKRTFFNWKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H18O6/c25-21-13-17(15-6-8-18-20(12-15)29-11-10-28-18)22-19(30-21)9-7-16(24(22)27)23(26)14-4-2-1-3-5-14/h1-9,12,17,27H,10-11,13H2/t17-/m1/s1.
What are the key properties of (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 402.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 124880025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).