(1,2,3,3-tetramethyl-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

C33H48O6 — CID 18346397

IUPAC(1,2,3,3-tetramethyl-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)C4(C)CCC(C4)C3(C)C)C1C2
InChIInChI=1S/C33H48O6/c1-16-18-11-22(24(12-18)29(35)39-33(6)31(3,4)20-7-9-32(33,5)15-20)27(16)26-17(2)21-13-19(26)14-23(21)28(34)38-25-8-10-37-30(25)36/h16-27H,7-15H2,1-6H3
InChIKeyDURSRRBTWZQVPH-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.81
Rot. Bonds5

About (1,2,3,3-tetramethyl-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

(1,2,3,3-tetramethyl-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 18346397) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (1,2,3,3-tetramethyl-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(1,2,3,3-tetramethyl-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 CID18346397
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name(1,2,3,3-tetramethyl-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)C4(C)CCC(C4)C3(C)C)C1C2
InChIInChI=1S/C33H48O6/c1-16-18-11-22(24(12-18)29(35)39-33(6)31(3,4)20-7-9-32(33,5)15-20)27(16)26-17(2)21-13-19(26)14-23(21)28(34)38-25-8-10-37-30(25)36/h16-27H,7-15H2,1-6H3
InChIKeyDURSRRBTWZQVPH-UHFFFAOYSA-N
XLogP5.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,2,3,3-tetramethyl-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 (1,2,3,3-tetramethyl-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 (1,2,3,3-tetramethyl-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 18346397) is (1,2,3,3-tetramethyl-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 (1,2,3,3-tetramethyl-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 (1,2,3,3-tetramethyl-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)C4(C)CCC(C4)C3(C)C)C1C2.
What is the InChIKey of (1,2,3,3-tetramethyl-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 DURSRRBTWZQVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-16-18-11-22(24(12-18)29(35)39-33(6)31(3,4)20-7-9-32(33,5)15-20)27(16)26-17(2)21-13-19(26)14-23(21)28(34)38-25-8-10-37-30(25)36/h16-27H,7-15H2,1-6H3.
What are the key properties of (1,2,3,3-tetramethyl-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?
(1,2,3,3-tetramethyl-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 540.74 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,3-tetramethyl-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 18346397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).