7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one

C15H18O6 — CID 26176668

IUPAC7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O
InChIInChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m0/s1
InChIKeyPCSZTTAMZGNQNB-UONOGXRCSA-N
MW294.30 g/mol
LogP0.97
Rot. Bonds4

About 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one

7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one (PubChem CID 26176668) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
PubChem CID26176668
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O
InChIInChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m0/s1
InChIKeyPCSZTTAMZGNQNB-UONOGXRCSA-N
XLogP0.97
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one?
The IUPAC name of 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one (CID 26176668) is 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one?
The canonical SMILES for 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one is COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O.
What is the InChIKey of 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one?
The InChIKey is PCSZTTAMZGNQNB-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m0/s1.
What are the key properties of 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one?
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one has a molecular weight of 294.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one is sourced from PubChem (CID 26176668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).