[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

C28H28O7 — CID 6857790

IUPAC[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
SMILESCOc1c(-c2coc3cc4c(cc3c2=O)CC(OC(C)=O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C28H28O7/c1-15(29)33-24-12-16-11-19-23(13-22(16)35-28(24,4)5)32-14-20(25(19)30)17-7-8-21-18(26(17)31-6)9-10-27(2,3)34-21/h7-11,13-14,24H,12H2,1-6H3
InChIKeyQUQMZWZRFQKNFP-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.30
Rot. Bonds3

About [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate (PubChem CID 6857790) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate.

Molecular Properties

Compound Name[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
PubChem CID6857790
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Name[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
SMILESCOc1c(-c2coc3cc4c(cc3c2=O)CC(OC(C)=O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C28H28O7/c1-15(29)33-24-12-16-11-19-23(13-22(16)35-28(24,4)5)32-14-20(25(19)30)17-7-8-21-18(26(17)31-6)9-10-27(2,3)34-21/h7-11,13-14,24H,12H2,1-6H3
InChIKeyQUQMZWZRFQKNFP-UHFFFAOYSA-N
XLogP5.30
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The IUPAC name of [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate (CID 6857790) is [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate.
What is the SMILES notation for [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The canonical SMILES for [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate is COc1c(-c2coc3cc4c(cc3c2=O)CC(OC(C)=O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The InChIKey is QUQMZWZRFQKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7/c1-15(29)33-24-12-16-11-19-23(13-22(16)35-28(24,4)5)32-14-20(25(19)30)17-7-8-21-18(26(17)31-6)9-10-27(2,3)34-21/h7-11,13-14,24H,12H2,1-6H3.
What are the key properties of [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
[7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate has a molecular weight of 476.53 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate is sourced from PubChem (CID 6857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).