[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate

C69H114O8 — CID 58981315

IUPAC[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
SMILESC=CC(=O)OCC1C[C@@H]2C3CC(CC3COC(=O)CCCCCCCCC3C(CCCCCCCCC(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C(=C)C)C[C@H]54)CCC(CCCCCCCC)C3CCCCCC)[C@@H]2C1
InChIInChI=1S/C69H114O8/c1-6-9-11-13-18-23-29-52-35-36-53(30-24-19-14-16-21-27-33-67(71)76-48-57-42-55-44-63(57)65-40-51(38-61(55)65)46-77-69(73)49(4)5)59(58(52)31-25-12-10-7-2)32-26-20-15-17-22-28-34-68(72)75-47-56-41-54-43-62(56)64-39-50(37-60(54)64)45-74-66(70)8-3/h8,50-65H,3-4,6-7,9-48H2,1-2,5H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62?,63?,64-,65+/m0/s1
InChIKeyKLWNEGXABXQDMK-BHGYOECKSA-N
MW1071.66 g/mol
LogP17.74
Rot. Bonds40

About [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate

[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate (PubChem CID 58981315) has the molecular formula C69H114O8 and a molecular weight of 1071.66 g/mol. Its IUPAC name is [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate.

Molecular Properties

Compound Name[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
PubChem CID58981315
Molecular FormulaC69H114O8
Molecular Weight1071.66 g/mol
Exact Mass1070.85
IUPAC Name[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
SMILESC=CC(=O)OCC1C[C@@H]2C3CC(CC3COC(=O)CCCCCCCCC3C(CCCCCCCCC(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C(=C)C)C[C@H]54)CCC(CCCCCCCC)C3CCCCCC)[C@@H]2C1
InChIInChI=1S/C69H114O8/c1-6-9-11-13-18-23-29-52-35-36-53(30-24-19-14-16-21-27-33-67(71)76-48-57-42-55-44-63(57)65-40-51(38-61(55)65)46-77-69(73)49(4)5)59(58(52)31-25-12-10-7-2)32-26-20-15-17-22-28-34-68(72)75-47-56-41-54-43-62(56)64-39-50(37-60(54)64)45-74-66(70)8-3/h8,50-65H,3-4,6-7,9-48H2,1-2,5H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62?,63?,64-,65+/m0/s1
InChIKeyKLWNEGXABXQDMK-BHGYOECKSA-N
XLogP17.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.66
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate with MolForge

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Related Compounds

[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 7-[6-hexyl-2-[7-methylidene-9-[4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]nonyl]-3-octylcyclohexyl]heptanoate
CID 143155742
1-O-[7-(2,3-dihexyl-6-octylcyclohexyl)heptyl] 4-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] (E)-but-2-enedioate
CID 88986132
[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate
CID 59798465
1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate
CID 59821413
[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
CID 139788272
[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate
CID 58319791
[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 3-[2-methylprop-2-enoyl-[1-[2-methylprop-2-enoyl-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]amino]propanoate
CID 58319772
[4-(3-oxopent-4-enyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 54552642
3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid
CID 88986216
(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 163927106
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate;[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 162064612

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate?
The IUPAC name of [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate (CID 58981315) is [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate.
What is the SMILES notation for [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate?
The canonical SMILES for [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate is C=CC(=O)OCC1C[C@@H]2C3CC(CC3COC(=O)CCCCCCCCC3C(CCCCCCCCC(=O)OCC4CC5CC4[C@@H]4CC(COC(=O)C(=C)C)C[C@H]54)CCC(CCCCCCCC)C3CCCCCC)[C@@H]2C1.
What is the InChIKey of [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate?
The InChIKey is KLWNEGXABXQDMK-BHGYOECKSA-N. The full InChI is InChI=1S/C69H114O8/c1-6-9-11-13-18-23-29-52-35-36-53(30-24-19-14-16-21-27-33-67(71)76-48-57-42-55-44-63(57)65-40-51(38-61(55)65)46-77-69(73)49(4)5)59(58(52)31-25-12-10-7-2)32-26-20-15-17-22-28-34-68(72)75-47-56-41-54-43-62(56)64-39-50(37-60(54)64)45-74-66(70)8-3/h8,50-65H,3-4,6-7,9-48H2,1-2,5H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62?,63?,64-,65+/m0/s1.
What are the key properties of [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate?
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate has a molecular weight of 1071.66 g/mol, XLogP of 17.74, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate is sourced from PubChem (CID 58981315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).