1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate

C35H50O11 — CID 20771697

IUPAC1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
SMILESCCOC(C)OC(=O)C(C)(C1C(=O)OC(=O)C1C(C)OC1CC2CC1C1C3CCC(C3)C21)C(C)(C)C(=O)OC1CC(=O)OC1(C)C
InChIInChI=1S/C35H50O11/c1-9-41-17(3)43-32(40)35(8,33(4,5)31(39)44-23-15-24(36)46-34(23,6)7)28-25(29(37)45-30(28)38)16(2)42-22-14-20-13-21(22)27-19-11-10-18(12-19)26(20)27/h16-23,25-28H,9-15H2,1-8H3
InChIKeyRKBCZWYLBWZHFX-UHFFFAOYSA-N
MW646.77 g/mol
LogP4.37
Rot. Bonds11

About 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate

1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate (PubChem CID 20771697) has the molecular formula C35H50O11 and a molecular weight of 646.77 g/mol. Its IUPAC name is 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
PubChem CID20771697
Molecular FormulaC35H50O11
Molecular Weight646.77 g/mol
Exact Mass646.34
IUPAC Name1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
SMILESCCOC(C)OC(=O)C(C)(C1C(=O)OC(=O)C1C(C)OC1CC2CC1C1C3CCC(C3)C21)C(C)(C)C(=O)OC1CC(=O)OC1(C)C
InChIInChI=1S/C35H50O11/c1-9-41-17(3)43-32(40)35(8,33(4,5)31(39)44-23-15-24(36)46-34(23,6)7)28-25(29(37)45-30(28)38)16(2)42-22-14-20-13-21(22)27-19-11-10-18(12-19)26(20)27/h16-23,25-28H,9-15H2,1-8H3
InChIKeyRKBCZWYLBWZHFX-UHFFFAOYSA-N
XLogP4.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The IUPAC name of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate (CID 20771697) is 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate.
What is the SMILES notation for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The canonical SMILES for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate is CCOC(C)OC(=O)C(C)(C1C(=O)OC(=O)C1C(C)OC1CC2CC1C1C3CCC(C3)C21)C(C)(C)C(=O)OC1CC(=O)OC1(C)C.
What is the InChIKey of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
The InChIKey is RKBCZWYLBWZHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O11/c1-9-41-17(3)43-32(40)35(8,33(4,5)31(39)44-23-15-24(36)46-34(23,6)7)28-25(29(37)45-30(28)38)16(2)42-22-14-20-13-21(22)27-19-11-10-18(12-19)26(20)27/h16-23,25-28H,9-15H2,1-8H3.
What are the key properties of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate?
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate has a molecular weight of 646.77 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate is sourced from PubChem (CID 20771697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).