bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C35H52O11 — CID 20675724

IUPACbis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C(C)(C)C1C2CC(CC2C)C1C1C(=O)OC(=O)C1C1C(C)C2CC1C(C(=O)OC(C)(C)OC)C2C(=O)OC(C)(C)OC
InChIInChI=1S/C35H52O11/c1-15-12-17-13-18(15)27(33(3,4)32(40)41-9)22(17)26-25(28(36)44-29(26)37)21-16(2)19-14-20(21)24(31(39)46-35(7,8)43-11)23(19)30(38)45-34(5,6)42-10/h15-27H,12-14H2,1-11H3
InChIKeyUGFBVFBOCPNJTI-UHFFFAOYSA-N
MW648.79 g/mol
LogP4.40
Rot. Bonds10

About bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20675724) has the molecular formula C35H52O11 and a molecular weight of 648.79 g/mol. Its IUPAC name is bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20675724
Molecular FormulaC35H52O11
Molecular Weight648.79 g/mol
Exact Mass648.35
IUPAC Namebis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C(C)(C)C1C2CC(CC2C)C1C1C(=O)OC(=O)C1C1C(C)C2CC1C(C(=O)OC(C)(C)OC)C2C(=O)OC(C)(C)OC
InChIInChI=1S/C35H52O11/c1-15-12-17-13-18(15)27(33(3,4)32(40)41-9)22(17)26-25(28(36)44-29(26)37)21-16(2)19-14-20(21)24(31(39)46-35(7,8)43-11)23(19)30(38)45-34(5,6)42-10/h15-27H,12-14H2,1-11H3
InChIKeyUGFBVFBOCPNJTI-UHFFFAOYSA-N
XLogP4.40
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 54.40
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20675724) is bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C(C)(C)C1C2CC(CC2C)C1C1C(=O)OC(=O)C1C1C(C)C2CC1C(C(=O)OC(C)(C)OC)C2C(=O)OC(C)(C)OC.
What is the InChIKey of bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is UGFBVFBOCPNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O11/c1-15-12-17-13-18(15)27(33(3,4)32(40)41-9)22(17)26-25(28(36)44-29(26)37)21-16(2)19-14-20(21)24(31(39)46-35(7,8)43-11)23(19)30(38)45-34(5,6)42-10/h15-27H,12-14H2,1-11H3.
What are the key properties of bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 648.79 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxypropan-2-yl) 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20675724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).