2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate

C21H24O7 — CID 23899988

IUPAC2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
SMILESCC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C
InChIInChI=1S/C21H24O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20+/m1/s1
InChIKeyKNGWIQNCSUFYHU-UXHICEINSA-N
MW388.42 g/mol
LogP3.53
Rot. Bonds5

About 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate

2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate (PubChem CID 23899988) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
PubChem CID23899988
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate
SMILESCC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C
InChIInChI=1S/C21H24O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20+/m1/s1
InChIKeyKNGWIQNCSUFYHU-UXHICEINSA-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 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate?
The IUPAC name of 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate (CID 23899988) is 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate.
What is the SMILES notation for 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate?
The canonical SMILES for 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate is CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C.
What is the InChIKey of 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate?
The InChIKey is KNGWIQNCSUFYHU-UXHICEINSA-N. The full InChI is InChI=1S/C21H24O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate?
2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-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 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate is sourced from PubChem (CID 23899988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).