1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate

C48H68O8 — CID 20671161

IUPAC1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(CCC(C)C(=O)OC3(C)CC4CCC3C4)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C48H68O8/c1-23(43(50)55-47(4)21-26-10-13-30(47)15-26)9-11-27(44(51)56-48(5)22-29-18-40(48)32-8-6-7-31(29)32)12-14-33-39(46(53)54-45(33)52)19-34-24(2)35-20-38(34)42-37-17-28(41(35)42)16-36(37)25(3)49/h23-24,26-42H,6-22H2,1-5H3
InChIKeyWUYBYVDLNIQJSG-UHFFFAOYSA-N
MW773.06 g/mol
LogP8.76
Rot. Bonds13

About 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate

1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate (PubChem CID 20671161) has the molecular formula C48H68O8 and a molecular weight of 773.06 g/mol. Its IUPAC name is 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate
PubChem CID20671161
Molecular FormulaC48H68O8
Molecular Weight773.06 g/mol
Exact Mass772.49
IUPAC Name1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(CCC(C)C(=O)OC3(C)CC4CCC3C4)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C48H68O8/c1-23(43(50)55-47(4)21-26-10-13-30(47)15-26)9-11-27(44(51)56-48(5)22-29-18-40(48)32-8-6-7-31(29)32)12-14-33-39(46(53)54-45(33)52)19-34-24(2)35-20-38(34)42-37-17-28(41(35)42)16-36(37)25(3)49/h23-24,26-42H,6-22H2,1-5H3
InChIKeyWUYBYVDLNIQJSG-UHFFFAOYSA-N
XLogP8.76
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 58.76
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'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate 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) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate?
The IUPAC name of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate (CID 20671161) is 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate?
The canonical SMILES for 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate is CC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(CCC(C)C(=O)OC3(C)CC4CCC3C4)C(=O)OC3(C)CC4CC3C3CCCC43)C21.
What is the InChIKey of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate?
The InChIKey is WUYBYVDLNIQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68O8/c1-23(43(50)55-47(4)21-26-10-13-30(47)15-26)9-11-27(44(51)56-48(5)22-29-18-40(48)32-8-6-7-31(29)32)12-14-33-39(46(53)54-45(33)52)19-34-24(2)35-20-38(34)42-37-17-28(41(35)42)16-36(37)25(3)49/h23-24,26-42H,6-22H2,1-5H3.
What are the key properties of 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate?
1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate has a molecular weight of 773.06 g/mol, XLogP of 8.76, 13 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) 6-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[2-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]ethyl]-2-methylhexanedioate is sourced from PubChem (CID 20671161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).