7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one

C24H26O7 — CID 89138143

IUPAC7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
SMILESCO[C@@H]1[C@H](O)C(O)[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C24H26O7/c1-13-16-11-10-15(29-23-20(26)19(25)21(28-4)24(2,3)31-23)12-17(16)30-22(27)18(13)14-8-6-5-7-9-14/h5-12,19-21,23,25-26H,1-4H3/t19-,20?,21-,23-/m1/s1
InChIKeyHSPVSCUTVGQRGO-OHARJQELSA-N
MW426.47 g/mol
LogP3.02
Rot. Bonds4

About 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one

7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one (PubChem CID 89138143) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
PubChem CID89138143
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
SMILESCO[C@@H]1[C@H](O)C(O)[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C24H26O7/c1-13-16-11-10-15(29-23-20(26)19(25)21(28-4)24(2,3)31-23)12-17(16)30-22(27)18(13)14-8-6-5-7-9-14/h5-12,19-21,23,25-26H,1-4H3/t19-,20?,21-,23-/m1/s1
InChIKeyHSPVSCUTVGQRGO-OHARJQELSA-N
XLogP3.02
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one (CID 89138143) is 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one is CO[C@@H]1[C@H](O)C(O)[C@H](Oc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one?
The InChIKey is HSPVSCUTVGQRGO-OHARJQELSA-N. The full InChI is InChI=1S/C24H26O7/c1-13-16-11-10-15(29-23-20(26)19(25)21(28-4)24(2,3)31-23)12-17(16)30-22(27)18(13)14-8-6-5-7-9-14/h5-12,19-21,23,25-26H,1-4H3/t19-,20?,21-,23-/m1/s1.
What are the key properties of 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one?
7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one has a molecular weight of 426.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 89138143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).