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

C46H64O8 — CID 18730247

IUPAC1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(CC(C)C(=O)OC3(C)CC4CCC3C4)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C46H64O8/c1-21(41(48)53-45(4)19-24-9-11-28(45)14-24)13-25(42(49)54-46(5)20-27-17-36(46)30-8-6-7-29(27)30)10-12-31-40(44(51)52-43(31)50)37-22(2)32-18-35(37)39-34-16-26(38(32)39)15-33(34)23(3)47/h21-22,24-40H,6-20H2,1-5H3
InChIKeyKGNNHVHWZUMJSL-UHFFFAOYSA-N
MW745.01 g/mol
LogP7.98
Rot. Bonds11

About 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate (PubChem CID 18730247) 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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate
PubChem CID18730247
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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(CC(C)C(=O)OC3(C)CC4CCC3C4)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C46H64O8/c1-21(41(48)53-45(4)19-24-9-11-28(45)14-24)13-25(42(49)54-46(5)20-27-17-36(46)30-8-6-7-29(27)30)10-12-31-40(44(51)52-43(31)50)37-22(2)32-18-35(37)39-34-16-26(38(32)39)15-33(34)23(3)47/h21-22,24-40H,6-20H2,1-5H3
InChIKeyKGNNHVHWZUMJSL-UHFFFAOYSA-N
XLogP7.98
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 57.98
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) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate with MolForge

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Related Compounds

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20676846
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 159291248
(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59083539
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2-methylbutanoate;3-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2-methylbutanoate;2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yl 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 159046805
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 123538968
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
CID 70997730
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 161129738
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 159113294
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21349242
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757986
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 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 18346406
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 158864714

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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate (CID 18730247) is 1-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate is CC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(CC(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) 5-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate?
The InChIKey is KGNNHVHWZUMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O8/c1-21(41(48)53-45(4)19-24-9-11-28(45)14-24)13-25(42(49)54-46(5)20-27-17-36(46)30-8-6-7-29(27)30)10-12-31-40(44(51)52-43(31)50)37-22(2)32-18-35(37)39-34-16-26(38(32)39)15-33(34)23(3)47/h21-22,24-40H,6-20H2,1-5H3.
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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate has a molecular weight of 745.01 g/mol, XLogP of 7.98, 11 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-[2-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]ethyl]-2-methylpentanedioate is sourced from PubChem (CID 18730247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).