3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one

C23H22O5 — CID 91207892

IUPAC3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one
SMILESCCc1cc2c(=O)c(C3=COC=C(CC4=CC=CCC4)O3)c(C)oc2cc1O
InChIInChI=1S/C23H22O5/c1-3-16-10-18-20(11-19(16)24)27-14(2)22(23(18)25)21-13-26-12-17(28-21)9-15-7-5-4-6-8-15/h4-5,7,10-13,24H,3,6,8-9H2,1-2H3
InChIKeyXWMSFHQNSDZZLV-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.22
Rot. Bonds4

About 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one

3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one (PubChem CID 91207892) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one
PubChem CID91207892
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one
SMILESCCc1cc2c(=O)c(C3=COC=C(CC4=CC=CCC4)O3)c(C)oc2cc1O
InChIInChI=1S/C23H22O5/c1-3-16-10-18-20(11-19(16)24)27-14(2)22(23(18)25)21-13-26-12-17(28-21)9-15-7-5-4-6-8-15/h4-5,7,10-13,24H,3,6,8-9H2,1-2H3
InChIKeyXWMSFHQNSDZZLV-UHFFFAOYSA-N
XLogP5.22
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one (CID 91207892) is 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one is CCc1cc2c(=O)c(C3=COC=C(CC4=CC=CCC4)O3)c(C)oc2cc1O.
What is the InChIKey of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one?
The InChIKey is XWMSFHQNSDZZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-3-16-10-18-20(11-19(16)24)27-14(2)22(23(18)25)21-13-26-12-17(28-21)9-15-7-5-4-6-8-15/h4-5,7,10-13,24H,3,6,8-9H2,1-2H3.
What are the key properties of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one?
3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one has a molecular weight of 378.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-6-ethyl-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 91207892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).