2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate

C41H60O12 — CID 20818185

IUPAC2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO)C(C2)C1CC(C)(C(=O)OC(C)(C)C(C)(C)C)C1C(C)C2CC1C1C(=O)OCCCCCOC(=O)C21
InChIInChI=1S/C41H60O12/c1-20-23-18-26(31-30(23)35(45)49-13-10-9-11-14-50-36(31)46)32(20)41(8,38(48)53-40(6,7)39(3,4)5)19-27-24-16-22(17-25(24)34(44)51-15-12-42)29(27)28-21(2)33(43)52-37(28)47/h20-32,42H,9-19H2,1-8H3
InChIKeyVXVPLYIPQPOCLH-UHFFFAOYSA-N
MW744.92 g/mol
LogP4.91
Rot. Bonds9

About 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20818185) has the molecular formula C41H60O12 and a molecular weight of 744.92 g/mol. Its IUPAC name is 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20818185
Molecular FormulaC41H60O12
Molecular Weight744.92 g/mol
Exact Mass744.41
IUPAC Name2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO)C(C2)C1CC(C)(C(=O)OC(C)(C)C(C)(C)C)C1C(C)C2CC1C1C(=O)OCCCCCOC(=O)C21
InChIInChI=1S/C41H60O12/c1-20-23-18-26(31-30(23)35(45)49-13-10-9-11-14-50-36(31)46)32(20)41(8,38(48)53-40(6,7)39(3,4)5)19-27-24-16-22(17-25(24)34(44)51-15-12-42)29(27)28-21(2)33(43)52-37(28)47/h20-32,42H,9-19H2,1-8H3
InChIKeyVXVPLYIPQPOCLH-UHFFFAOYSA-N
XLogP4.91
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 20818185) is 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO)C(C2)C1CC(C)(C(=O)OC(C)(C)C(C)(C)C)C1C(C)C2CC1C1C(=O)OCCCCCOC(=O)C21.
What is the InChIKey of 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VXVPLYIPQPOCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O12/c1-20-23-18-26(31-30(23)35(45)49-13-10-9-11-14-50-36(31)46)32(20)41(8,38(48)53-40(6,7)39(3,4)5)19-27-24-16-22(17-25(24)34(44)51-15-12-42)29(27)28-21(2)33(43)52-37(28)47/h20-32,42H,9-19H2,1-8H3.
What are the key properties of 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 744.92 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(15-methyl-3,11-dioxo-4,10-dioxatricyclo[11.2.1.02,12]hexadecan-14-yl)-3-oxo-3-(2,3,3-trimethylbutan-2-yloxy)propyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20818185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).