2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate

C24H28O7 — CID 162813119

IUPAC2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1OC(=O)C=C(C)C
InChIInChI=1S/C24H28O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-20(26)10-13(2)3)16-11-15-8-9-19(25)28-17(15)12-18(16)29-22/h8-12,14,21-22H,7H2,1-6H3/t14-,21+,22-/m0/s1
InChIKeyJEEYPDBUKJICPY-CUJSYCCXSA-N
MW428.48 g/mol
LogP4.47
Rot. Bonds6

About 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate

2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate (PubChem CID 162813119) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate.

Molecular Properties

Compound Name2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate
PubChem CID162813119
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1OC(=O)C=C(C)C
InChIInChI=1S/C24H28O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-20(26)10-13(2)3)16-11-15-8-9-19(25)28-17(15)12-18(16)29-22/h8-12,14,21-22H,7H2,1-6H3/t14-,21+,22-/m0/s1
InChIKeyJEEYPDBUKJICPY-CUJSYCCXSA-N
XLogP4.47
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.47
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-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate?
The IUPAC name of 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate (CID 162813119) is 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate.
What is the SMILES notation for 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate?
The canonical SMILES for 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1OC(=O)C=C(C)C.
What is the InChIKey of 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate?
The InChIKey is JEEYPDBUKJICPY-CUJSYCCXSA-N. The full InChI is InChI=1S/C24H28O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-20(26)10-13(2)3)16-11-15-8-9-19(25)28-17(15)12-18(16)29-22/h8-12,14,21-22H,7H2,1-6H3/t14-,21+,22-/m0/s1.
What are the key properties of 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate?
2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate has a molecular weight of 428.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(3-methylbut-2-enoyloxy)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (2S)-2-methylbutanoate is sourced from PubChem (CID 162813119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).