3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate

C33H52O9 — CID 22957646

IUPAC3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C(=O)OC)C1C(=O)OC(=O)C1C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C33H52O9/c1-13-30(8,25(36)40-21-16-20-14-15-33(21,11)29(20,6)7)17-31(9,26(37)42-28(3,4)5)18-32(10,27(38)39-12)22-19(2)23(34)41-24(22)35/h19-22H,13-18H2,1-12H3
InChIKeyYPZQQHIYCWKWON-UHFFFAOYSA-N
MW592.77 g/mol
LogP5.80
Rot. Bonds10

About 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate

3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate (PubChem CID 22957646) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate
PubChem CID22957646
Molecular FormulaC33H52O9
Molecular Weight592.77 g/mol
Exact Mass592.36
IUPAC Name3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C(=O)OC)C1C(=O)OC(=O)C1C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C33H52O9/c1-13-30(8,25(36)40-21-16-20-14-15-33(21,11)29(20,6)7)17-31(9,26(37)42-28(3,4)5)18-32(10,27(38)39-12)22-19(2)23(34)41-24(22)35/h19-22H,13-18H2,1-12H3
InChIKeyYPZQQHIYCWKWON-UHFFFAOYSA-N
XLogP5.80
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Camphersaurebornylester
CID 129642125
2-Ethyl-2,4,6,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
CID 18724138
1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate
CID 20680005
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(10-methyl-1,4,7-trioxacycloundec-9-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818191
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818192
1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate
CID 20820773
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2,5-diethyloxolan-3-yl)acetate
CID 21351486
2,2,4,6-Tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 21353487
3-Methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid
CID 22957652
6-Methoxycarbonyl-2,2,4,6,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]decanoic acid
CID 22966806
2-[2-Cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
CID 23547528
1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,3-dimethylbutanedioate
CID 23550816

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate (CID 22957646) is 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C(=O)OC)C1C(=O)OC(=O)C1C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate?
The InChIKey is YPZQQHIYCWKWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O9/c1-13-30(8,25(36)40-21-16-20-14-15-33(21,11)29(20,6)7)17-31(9,26(37)42-28(3,4)5)18-32(10,27(38)39-12)22-19(2)23(34)41-24(22)35/h19-22H,13-18H2,1-12H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate?
3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate has a molecular weight of 592.77 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,3,5-trimethyl-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,3,5-tricarboxylate is sourced from PubChem (CID 22957646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).