(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate

C28H46O15 — CID 140611269

IUPAC(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate
SMILESCC(COCC(C)OC(=O)OCC(C)OC(=O)OC1CCCCC1O)OC(=O)OCC(C)OC(=O)OC1CCCCC1O
InChIInChI=1S/C28H46O15/c1-17(38-25(31)36-15-19(3)40-27(33)42-23-11-7-5-9-21(23)29)13-35-14-18(2)39-26(32)37-16-20(4)41-28(34)43-24-12-8-6-10-22(24)30/h17-24,29-30H,5-16H2,1-4H3
InChIKeyJBVCRHPHNJJBKT-UHFFFAOYSA-N
MW622.66 g/mol
LogP3.78
Rot. Bonds14

About (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate

(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate (PubChem CID 140611269) has the molecular formula C28H46O15 and a molecular weight of 622.66 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate
PubChem CID140611269
Molecular FormulaC28H46O15
Molecular Weight622.66 g/mol
Exact Mass622.28
IUPAC Name(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate
SMILESCC(COCC(C)OC(=O)OCC(C)OC(=O)OC1CCCCC1O)OC(=O)OCC(C)OC(=O)OC1CCCCC1O
InChIInChI=1S/C28H46O15/c1-17(38-25(31)36-15-19(3)40-27(33)42-23-11-7-5-9-21(23)29)13-35-14-18(2)39-26(32)37-16-20(4)41-28(34)43-24-12-8-6-10-22(24)30/h17-24,29-30H,5-16H2,1-4H3
InChIKeyJBVCRHPHNJJBKT-UHFFFAOYSA-N
XLogP3.78
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate?
The IUPAC name of (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate (CID 140611269) is (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate.
What is the SMILES notation for (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate?
The canonical SMILES for (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate is CC(COCC(C)OC(=O)OCC(C)OC(=O)OC1CCCCC1O)OC(=O)OCC(C)OC(=O)OC1CCCCC1O.
What is the InChIKey of (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate?
The InChIKey is JBVCRHPHNJJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O15/c1-17(38-25(31)36-15-19(3)40-27(33)42-23-11-7-5-9-21(23)29)13-35-14-18(2)39-26(32)37-16-20(4)41-28(34)43-24-12-8-6-10-22(24)30/h17-24,29-30H,5-16H2,1-4H3.
What are the key properties of (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate?
(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate has a molecular weight of 622.66 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate is sourced from PubChem (CID 140611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).