[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate

C21H22O7 — CID 163015602

IUPAC[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate
SMILESCC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=C(C)C
InChIInChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(25-20(19)21(4,5)28-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m0/s1
InChIKeyVBLYAGSKKLPZCT-PMACEKPBSA-N
MW386.40 g/mol
LogP3.45
Rot. Bonds4

About [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate

[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate (PubChem CID 163015602) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate
PubChem CID163015602
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate
SMILESCC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=C(C)C
InChIInChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(25-20(19)21(4,5)28-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m0/s1
InChIKeyVBLYAGSKKLPZCT-PMACEKPBSA-N
XLogP3.45
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate?
The IUPAC name of [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate (CID 163015602) is [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate is CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=C(C)C.
What is the InChIKey of [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate?
The InChIKey is VBLYAGSKKLPZCT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(25-20(19)21(4,5)28-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m0/s1.
What are the key properties of [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate?
[(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate has a molecular weight of 386.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163015602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).