[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate

C19H20O7 — CID 11256929

IUPAC[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc3c(C)cc(=O)oc3cc2OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H20O7/c1-9-6-16(22)25-14-8-15-13(7-12(9)14)17(23-10(2)20)18(24-11(3)21)19(4,5)26-15/h6-8,17-18H,1-5H3/t17-,18-/m0/s1
InChIKeyVSZZILNDQDZFCX-ROUUACIJSA-N
MW360.36 g/mol
LogP2.81
Rot. Bonds2

About [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate

[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate (PubChem CID 11256929) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
PubChem CID11256929
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc3c(C)cc(=O)oc3cc2OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H20O7/c1-9-6-16(22)25-14-8-15-13(7-12(9)14)17(23-10(2)20)18(24-11(3)21)19(4,5)26-15/h6-8,17-18H,1-5H3/t17-,18-/m0/s1
InChIKeyVSZZILNDQDZFCX-ROUUACIJSA-N
XLogP2.81
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
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 [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate (CID 11256929) is [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate is CC(=O)O[C@H]1c2cc3c(C)cc(=O)oc3cc2OC(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate?
The InChIKey is VSZZILNDQDZFCX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H20O7/c1-9-6-16(22)25-14-8-15-13(7-12(9)14)17(23-10(2)20)18(24-11(3)21)19(4,5)26-15/h6-8,17-18H,1-5H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate?
[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate has a molecular weight of 360.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate is sourced from PubChem (CID 11256929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).