2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate

C23H26O7 — CID 58488745

IUPAC2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C(C)C
InChIInChI=1S/C23H26O7/c1-7-13(4)22(26)30-23(5,6)20-19(29-21(25)12(2)3)17-15(27-20)10-8-14-9-11-16(24)28-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20+/m1/s1
InChIKeyCBADSRIBFMZVLJ-XTLGIRLXSA-N
MW414.45 g/mol
LogP4.08
Rot. Bonds5

About 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate

2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate (PubChem CID 58488745) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
PubChem CID58488745
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C(C)C
InChIInChI=1S/C23H26O7/c1-7-13(4)22(26)30-23(5,6)20-19(29-21(25)12(2)3)17-15(27-20)10-8-14-9-11-16(24)28-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20+/m1/s1
InChIKeyCBADSRIBFMZVLJ-XTLGIRLXSA-N
XLogP4.08
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.08
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 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate?
The IUPAC name of 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate (CID 58488745) is 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate?
The canonical SMILES for 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C(C)C.
What is the InChIKey of 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate?
The InChIKey is CBADSRIBFMZVLJ-XTLGIRLXSA-N. The full InChI is InChI=1S/C23H26O7/c1-7-13(4)22(26)30-23(5,6)20-19(29-21(25)12(2)3)17-15(27-20)10-8-14-9-11-16(24)28-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20+/m1/s1.
What are the key properties of 2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate?
2-[(8S,9R)-9-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate has a molecular weight of 414.45 g/mol, XLogP of 4.08, 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-(2-methylpropanoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 58488745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).