[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate

C25H30O7 — CID 145263373

IUPAC[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(C3=CCCC=C3)=CC2C=C1
InChIInChI=1S/C25H30O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h4,6-9,14-15,18,21-23,26-27H,1,3,5,10-13H2,2H3
InChIKeyYHQMRXVSBYJAQF-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.82
Rot. Bonds10

About [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate

[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate (PubChem CID 145263373) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate
PubChem CID145263373
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(C3=CCCC=C3)=CC2C=C1
InChIInChI=1S/C25H30O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h4,6-9,14-15,18,21-23,26-27H,1,3,5,10-13H2,2H3
InChIKeyYHQMRXVSBYJAQF-UHFFFAOYSA-N
XLogP2.82
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate (CID 145263373) is [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(C3=CCCC=C3)=CC2C=C1.
What is the InChIKey of [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate?
The InChIKey is YHQMRXVSBYJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-16(2)24(28)31-13-11-22(27)21(26)10-12-30-19-9-8-18-14-20(17-6-4-3-5-7-17)25(29)32-23(18)15-19/h4,6-9,14-15,18,21-23,26-27H,1,3,5,10-13H2,2H3.
What are the key properties of [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate?
[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145263373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).