[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate

C21H24O7 — CID 38355184

IUPAC[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate
SMILESCC(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C21H24O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-7,9-11,19-20H,8H2,1-5H3/t19-,20-/m0/s1
InChIKeyOCJYICPEXFGZLF-PMACEKPBSA-N
MW388.42 g/mol
LogP3.53
Rot. Bonds5

About [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate

[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate (PubChem CID 38355184) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate
PubChem CID38355184
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate
SMILESCC(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C21H24O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-7,9-11,19-20H,8H2,1-5H3/t19-,20-/m0/s1
InChIKeyOCJYICPEXFGZLF-PMACEKPBSA-N
XLogP3.53
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.53
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 [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate (CID 38355184) is [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate is CC(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate?
The InChIKey is OCJYICPEXFGZLF-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-7,9-11,19-20H,8H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate?
[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate has a molecular weight of 388.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate is sourced from PubChem (CID 38355184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).