[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate

C24H22O7 — CID 78236613

IUPAC[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4ccc5c(c4)OCO5)CCC3C2=O)cc1
InChIInChI=1S/C24H22O7/c1-27-16-5-2-14(3-6-16)19-12-28-21-11-17(7-8-18(21)23(19)25)31-24(26)15-4-9-20-22(10-15)30-13-29-20/h2-6,9-10,12,17-18,21H,7-8,11,13H2,1H3
InChIKeyIRCBOAYWUSMLLT-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.76
Rot. Bonds4

About [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate

[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 78236613) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID78236613
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4ccc5c(c4)OCO5)CCC3C2=O)cc1
InChIInChI=1S/C24H22O7/c1-27-16-5-2-14(3-6-16)19-12-28-21-11-17(7-8-18(21)23(19)25)31-24(26)15-4-9-20-22(10-15)30-13-29-20/h2-6,9-10,12,17-18,21H,7-8,11,13H2,1H3
InChIKeyIRCBOAYWUSMLLT-UHFFFAOYSA-N
XLogP3.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate (CID 78236613) is [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate is COc1ccc(C2=COC3CC(OC(=O)c4ccc5c(c4)OCO5)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IRCBOAYWUSMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c1-27-16-5-2-14(3-6-16)19-12-28-21-11-17(7-8-18(21)23(19)25)31-24(26)15-4-9-20-22(10-15)30-13-29-20/h2-6,9-10,12,17-18,21H,7-8,11,13H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate?
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 78236613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).