4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate

C42H58O10 — CID 20771694

IUPAC4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CC(=O)OC1(C)C)C(C)(C(=O)OC1(C)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C42H58O10/c1-19(35(44)48-29-17-30(43)51-39(29,2)3)42(7,38(47)52-41(6)18-23-15-27(41)25-10-8-9-24(23)25)34-33(36(45)49-37(34)46)40(4,5)50-28-16-22-14-26(28)32-21-12-11-20(13-21)31(22)32/h19-29,31-34H,8-18H2,1-7H3
InChIKeyPEQOWSCYAJGBRM-UHFFFAOYSA-N
MW722.92 g/mol
LogP6.21
Rot. Bonds9

About 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate

4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate (PubChem CID 20771694) has the molecular formula C42H58O10 and a molecular weight of 722.92 g/mol. Its IUPAC name is 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate
PubChem CID20771694
Molecular FormulaC42H58O10
Molecular Weight722.92 g/mol
Exact Mass722.40
IUPAC Name4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CC(=O)OC1(C)C)C(C)(C(=O)OC1(C)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C42H58O10/c1-19(35(44)48-29-17-30(43)51-39(29,2)3)42(7,38(47)52-41(6)18-23-15-27(41)25-10-8-9-24(23)25)34-33(36(45)49-37(34)46)40(4,5)50-28-16-22-14-26(28)32-21-12-11-20(13-21)31(22)32/h19-29,31-34H,8-18H2,1-7H3
InChIKeyPEQOWSCYAJGBRM-UHFFFAOYSA-N
XLogP6.21
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate?
The IUPAC name of 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate (CID 20771694) is 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate.
What is the SMILES notation for 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate?
The canonical SMILES for 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate is CC(C(=O)OC1CC(=O)OC1(C)C)C(C)(C(=O)OC1(C)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate?
The InChIKey is PEQOWSCYAJGBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O10/c1-19(35(44)48-29-17-30(43)51-39(29,2)3)42(7,38(47)52-41(6)18-23-15-27(41)25-10-8-9-24(23)25)34-33(36(45)49-37(34)46)40(4,5)50-28-16-22-14-26(28)32-21-12-11-20(13-21)31(22)32/h19-29,31-34H,8-18H2,1-7H3.
What are the key properties of 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate?
4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate has a molecular weight of 722.92 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate is sourced from PubChem (CID 20771694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).