[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate

C25H34O9 — CID 67790675

IUPAC[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
SMILESCCCC1CCC(/C=C/COc2ccc(C3O[C@H](OC(=O)OC)[C@@H](OC(=O)OC)O3)cc2)CC1
InChIInChI=1S/C25H34O9/c1-4-6-17-8-10-18(11-9-17)7-5-16-30-20-14-12-19(13-15-20)21-31-22(33-24(26)28-2)23(32-21)34-25(27)29-3/h5,7,12-15,17-18,21-23H,4,6,8-11,16H2,1-3H3/b7-5+/t17?,18?,22-,23-/m1/s1
InChIKeyQULUOICVICFUMI-GCJMPUHZSA-N
MW478.54 g/mol
LogP5.49
Rot. Bonds9

About [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate

[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate (PubChem CID 67790675) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
PubChem CID67790675
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
SMILESCCCC1CCC(/C=C/COc2ccc(C3O[C@H](OC(=O)OC)[C@@H](OC(=O)OC)O3)cc2)CC1
InChIInChI=1S/C25H34O9/c1-4-6-17-8-10-18(11-9-17)7-5-16-30-20-14-12-19(13-15-20)21-31-22(33-24(26)28-2)23(32-21)34-25(27)29-3/h5,7,12-15,17-18,21-23H,4,6,8-11,16H2,1-3H3/b7-5+/t17?,18?,22-,23-/m1/s1
InChIKeyQULUOICVICFUMI-GCJMPUHZSA-N
XLogP5.49
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
CID 67790159
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
CID 19042578
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
CID 54236220
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The IUPAC name of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate (CID 67790675) is [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate.
What is the SMILES notation for [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The canonical SMILES for [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate is CCCC1CCC(/C=C/COc2ccc(C3O[C@H](OC(=O)OC)[C@@H](OC(=O)OC)O3)cc2)CC1.
What is the InChIKey of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The InChIKey is QULUOICVICFUMI-GCJMPUHZSA-N. The full InChI is InChI=1S/C25H34O9/c1-4-6-17-8-10-18(11-9-17)7-5-16-30-20-14-12-19(13-15-20)21-31-22(33-24(26)28-2)23(32-21)34-25(27)29-3/h5,7,12-15,17-18,21-23H,4,6,8-11,16H2,1-3H3/b7-5+/t17?,18?,22-,23-/m1/s1.
What are the key properties of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate has a molecular weight of 478.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate is sourced from PubChem (CID 67790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).