[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate

C27H40O9 — CID 67790159

IUPAC[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
SMILESCCCCCC1CCC(CCCOc2ccc(C3O[C@H](OC(=O)OC)[C@@H](OC(=O)OC)O3)cc2)CC1
InChIInChI=1S/C27H40O9/c1-4-5-6-8-19-10-12-20(13-11-19)9-7-18-32-22-16-14-21(15-17-22)23-33-24(35-26(28)30-2)25(34-23)36-27(29)31-3/h14-17,19-20,23-25H,4-13,18H2,1-3H3/t19?,20?,24-,25-/m1/s1
InChIKeyMKARVMZMQJKHMW-LTBUFCQKSA-N
MW508.61 g/mol
LogP6.50
Rot. Bonds12

About [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate

[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate (PubChem CID 67790159) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
PubChem CID67790159
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
SMILESCCCCCC1CCC(CCCOc2ccc(C3O[C@H](OC(=O)OC)[C@@H](OC(=O)OC)O3)cc2)CC1
InChIInChI=1S/C27H40O9/c1-4-5-6-8-19-10-12-20(13-11-19)9-7-18-32-22-16-14-21(15-17-22)23-33-24(35-26(28)30-2)25(34-23)36-27(29)31-3/h14-17,19-20,23-25H,4-13,18H2,1-3H3/t19?,20?,24-,25-/m1/s1
InChIKeyMKARVMZMQJKHMW-LTBUFCQKSA-N
XLogP6.50
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
CID 67790675
2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
CID 19042578
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The IUPAC name of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate (CID 67790159) is [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate.
What is the SMILES notation for [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The canonical SMILES for [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate is CCCCCC1CCC(CCCOc2ccc(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-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
The InChIKey is MKARVMZMQJKHMW-LTBUFCQKSA-N. The full InChI is InChI=1S/C27H40O9/c1-4-5-6-8-19-10-12-20(13-11-19)9-7-18-32-22-16-14-21(15-17-22)23-33-24(35-26(28)30-2)25(34-23)36-27(29)31-3/h14-17,19-20,23-25H,4-13,18H2,1-3H3/t19?,20?,24-,25-/m1/s1.
What are the key properties of [(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate?
[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate has a molecular weight of 508.61 g/mol, XLogP of 6.50, 12 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-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate is sourced from PubChem (CID 67790159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).