1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate

C46H64O8 — CID 20676845

IUPAC1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate
SMILESCC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1(C)CC2CCC1C2)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C46H64O8/c1-22(40(48)53-44(4)18-25-9-10-30(44)12-25)11-26(41(49)54-45(5)19-28-15-37(45)33-8-6-7-32(28)33)14-35-39(43(51)52-42(35)50)38-23(2)36-16-29(38)21-46(36)20-27-13-31(46)17-34(27)24(3)47/h22-23,25-39H,6-21H2,1-5H3
InChIKeyXMKHYWHEPPRYCG-UHFFFAOYSA-N
MW745.01 g/mol
LogP8.13
Rot. Bonds10

About 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate

1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate (PubChem CID 20676845) has the molecular formula C46H64O8 and a molecular weight of 745.01 g/mol. Its IUPAC name is 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate
PubChem CID20676845
Molecular FormulaC46H64O8
Molecular Weight745.01 g/mol
Exact Mass744.46
IUPAC Name1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate
SMILESCC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1(C)CC2CCC1C2)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C46H64O8/c1-22(40(48)53-44(4)18-25-9-10-30(44)12-25)11-26(41(49)54-45(5)19-28-15-37(45)33-8-6-7-32(28)33)14-35-39(43(51)52-42(35)50)38-23(2)36-16-29(38)21-46(36)20-27-13-31(46)17-34(27)24(3)47/h22-23,25-39H,6-21H2,1-5H3
InChIKeyXMKHYWHEPPRYCG-UHFFFAOYSA-N
XLogP8.13
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate?
The IUPAC name of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate (CID 20676845) is 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate?
The canonical SMILES for 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate is CC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1(C)CC2CCC1C2)C(=O)OC1(C)CC2CC1C1CCCC21.
What is the InChIKey of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate?
The InChIKey is XMKHYWHEPPRYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O8/c1-22(40(48)53-44(4)18-25-9-10-30(44)12-25)11-26(41(49)54-45(5)19-28-15-37(45)33-8-6-7-32(28)33)14-35-39(43(51)52-42(35)50)38-23(2)36-16-29(38)21-46(36)20-27-13-31(46)17-34(27)24(3)47/h22-23,25-39H,6-21H2,1-5H3.
What are the key properties of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate?
1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate has a molecular weight of 745.01 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]methyl]-2-methylpentanedioate is sourced from PubChem (CID 20676845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).