(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C38H62O7 — CID 75025448

IUPAC(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO2)ccc1O
InChIInChI=1S/C38H62O7/c1-42-36-30-33(25-27-35(36)39)26-28-38(41)45-32-34-31-44-37(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29-43-34/h25-28,30,34,39H,2-24,29,31-32H2,1H3
InChIKeyNBKSXKWSRMNMLP-UHFFFAOYSA-N
MW630.91 g/mol
LogP9.87
Rot. Bonds5

About (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 75025448) has the molecular formula C38H62O7 and a molecular weight of 630.91 g/mol. Its IUPAC name is (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID75025448
Molecular FormulaC38H62O7
Molecular Weight630.91 g/mol
Exact Mass630.45
IUPAC Name(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO2)ccc1O
InChIInChI=1S/C38H62O7/c1-42-36-30-33(25-27-35(36)39)26-28-38(41)45-32-34-31-44-37(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29-43-34/h25-28,30,34,39H,2-24,29,31-32H2,1H3
InChIKeyNBKSXKWSRMNMLP-UHFFFAOYSA-N
XLogP9.87
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-oxo-1,4-dioxacyclopentacos-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162919605
[(2R,3S)-3-hydroxy-5-oxooxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102251684
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 75025448) is (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO2)ccc1O.
What is the InChIKey of (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is NBKSXKWSRMNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O7/c1-42-36-30-33(25-27-35(36)39)26-28-38(41)45-32-34-31-44-37(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29-43-34/h25-28,30,34,39H,2-24,29,31-32H2,1H3.
What are the key properties of (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 630.91 g/mol, XLogP of 9.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1,4-dioxacyclononacos-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 75025448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).