cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate

C28H36O8 — CID 19886830

IUPACcyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate
SMILESCCOc1c(OCC)c(OC(=O)OC2CCCCC2)c2ccccc2c1OC(=O)OC1CCCCC1
InChIInChI=1S/C28H36O8/c1-3-31-25-23(35-27(29)33-19-13-7-5-8-14-19)21-17-11-12-18-22(21)24(26(25)32-4-2)36-28(30)34-20-15-9-6-10-16-20/h11-12,17-20H,3-10,13-16H2,1-2H3
InChIKeyGRGWZFFILJQMTE-UHFFFAOYSA-N
MW500.59 g/mol
LogP7.33
Rot. Bonds8

About cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate

cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate (PubChem CID 19886830) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate.

Molecular Properties

Compound Namecyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate
PubChem CID19886830
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Namecyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate
SMILESCCOc1c(OCC)c(OC(=O)OC2CCCCC2)c2ccccc2c1OC(=O)OC1CCCCC1
InChIInChI=1S/C28H36O8/c1-3-31-25-23(35-27(29)33-19-13-7-5-8-14-19)21-17-11-12-18-22(21)24(26(25)32-4-2)36-28(30)34-20-15-9-6-10-16-20/h11-12,17-20H,3-10,13-16H2,1-2H3
InChIKeyGRGWZFFILJQMTE-UHFFFAOYSA-N
XLogP7.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate?
The IUPAC name of cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate (CID 19886830) is cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate.
What is the SMILES notation for cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate?
The canonical SMILES for cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate is CCOc1c(OCC)c(OC(=O)OC2CCCCC2)c2ccccc2c1OC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate?
The InChIKey is GRGWZFFILJQMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-3-31-25-23(35-27(29)33-19-13-7-5-8-14-19)21-17-11-12-18-22(21)24(26(25)32-4-2)36-28(30)34-20-15-9-6-10-16-20/h11-12,17-20H,3-10,13-16H2,1-2H3.
What are the key properties of cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate?
cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate has a molecular weight of 500.59 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4-cyclohexyloxycarbonyloxy-2,3-diethoxynaphthalen-1-yl) carbonate is sourced from PubChem (CID 19886830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).