3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H22O4 — CID 78203726

IUPAC3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Oc2ccccc2)=COC2CC(OCc3ccccc3)CCC12
InChIInChI=1S/C22H22O4/c23-22-19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-21(22)26-17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2
InChIKeyWQAUZMLLFALSRQ-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.26
Rot. Bonds5

About 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78203726) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78203726
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Oc2ccccc2)=COC2CC(OCc3ccccc3)CCC12
InChIInChI=1S/C22H22O4/c23-22-19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-21(22)26-17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2
InChIKeyWQAUZMLLFALSRQ-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78203726) is 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(Oc2ccccc2)=COC2CC(OCc3ccccc3)CCC12.
What is the InChIKey of 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is WQAUZMLLFALSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c23-22-19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-21(22)26-17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2.
What are the key properties of 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 350.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).