3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

C25H30O6 — CID 67788779

IUPAC3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1=CCC(OC2CCCCO2)(OC2CCCCO2)C=C1)c1ccccc1O
InChIInChI=1S/C25H30O6/c26-21-8-2-1-7-20(21)22(27)12-11-19-13-15-25(16-14-19,30-23-9-3-5-17-28-23)31-24-10-4-6-18-29-24/h1-2,7-8,11-15,23-24,26H,3-6,9-10,16-18H2
InChIKeyGCNDJRHKCZZTMV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.80
Rot. Bonds7

About 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 67788779) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID67788779
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1=CCC(OC2CCCCO2)(OC2CCCCO2)C=C1)c1ccccc1O
InChIInChI=1S/C25H30O6/c26-21-8-2-1-7-20(21)22(27)12-11-19-13-15-25(16-14-19,30-23-9-3-5-17-28-23)31-24-10-4-6-18-29-24/h1-2,7-8,11-15,23-24,26H,3-6,9-10,16-18H2
InChIKeyGCNDJRHKCZZTMV-UHFFFAOYSA-N
XLogP4.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 67788779) is 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(C=CC1=CCC(OC2CCCCO2)(OC2CCCCO2)C=C1)c1ccccc1O.
What is the InChIKey of 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is GCNDJRHKCZZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c26-21-8-2-1-7-20(21)22(27)12-11-19-13-15-25(16-14-19,30-23-9-3-5-17-28-23)31-24-10-4-6-18-29-24/h1-2,7-8,11-15,23-24,26H,3-6,9-10,16-18H2.
What are the key properties of 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 426.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67788779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).