(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C32H46O6 — CID 18346399

IUPAC(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CCC(C4)C3(C)C)C1C2
InChIInChI=1S/C32H46O6/c1-15-17-10-22(24(11-17)29(34)38-32(5)20-7-6-19(14-20)31(32,3)4)27(15)26-16(2)21-12-18(26)13-23(21)28(33)37-25-8-9-36-30(25)35/h15-27H,6-14H2,1-5H3
InChIKeyFLLWNYPVQIBXPR-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.42
Rot. Bonds5

About (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346399) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346399
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CCC(C4)C3(C)C)C1C2
InChIInChI=1S/C32H46O6/c1-15-17-10-22(24(11-17)29(34)38-32(5)20-7-6-19(14-20)31(32,3)4)27(15)26-16(2)21-12-18(26)13-23(21)28(33)37-25-8-9-36-30(25)35/h15-27H,6-14H2,1-5H3
InChIKeyFLLWNYPVQIBXPR-UHFFFAOYSA-N
XLogP5.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18346399) is (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CCC(C4)C3(C)C)C1C2.
What is the InChIKey of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FLLWNYPVQIBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-15-17-10-22(24(11-17)29(34)38-32(5)20-7-6-19(14-20)31(32,3)4)27(15)26-16(2)21-12-18(26)13-23(21)28(33)37-25-8-9-36-30(25)35/h15-27H,6-14H2,1-5H3.
What are the key properties of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 526.71 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).