[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate

C19H20O5 — CID 162987193

IUPAC[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1Oc2cc3oc(=O)ccc3cc2CC1(C)C
InChIInChI=1S/C19H20O5/c1-11(2)7-17(21)24-18-19(3,4)10-13-8-12-5-6-16(20)22-14(12)9-15(13)23-18/h5-9,18H,10H2,1-4H3/t18-/m1/s1
InChIKeyJXZWWIMXTVJNSF-GOSISDBHSA-N
MW328.36 g/mol
LogP3.59
Rot. Bonds2

About [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate

[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate (PubChem CID 162987193) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
PubChem CID162987193
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1Oc2cc3oc(=O)ccc3cc2CC1(C)C
InChIInChI=1S/C19H20O5/c1-11(2)7-17(21)24-18-19(3,4)10-13-8-12-5-6-16(20)22-14(12)9-15(13)23-18/h5-9,18H,10H2,1-4H3/t18-/m1/s1
InChIKeyJXZWWIMXTVJNSF-GOSISDBHSA-N
XLogP3.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate?
The IUPAC name of [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate (CID 162987193) is [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1Oc2cc3oc(=O)ccc3cc2CC1(C)C.
What is the InChIKey of [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate?
The InChIKey is JXZWWIMXTVJNSF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20O5/c1-11(2)7-17(21)24-18-19(3,4)10-13-8-12-5-6-16(20)22-14(12)9-15(13)23-18/h5-9,18H,10H2,1-4H3/t18-/m1/s1.
What are the key properties of [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate?
[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate has a molecular weight of 328.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162987193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).