2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate

C71H116O16 — CID 121265061

IUPAC2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
SMILESCC(C)(CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OC(C)(C)CCOC(C)(C)CC(=O)OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C71H116O16/c1-62(2,3)54(45-72)47-77-60(75)86-68(15,16)35-33-64(7,8)79-40-37-66(11,12)82-49-56(50-83-67(13,14)38-41-80-65(9,10)34-36-69(17,18)87-61(76)78-48-55(46-73)63(4,5)6)85-70(19,20)39-42-81-71(21,22)44-59(74)84-58-43-53-29-24-23-27-51(53)31-32-52-28-25-26-30-57(52)58/h23-30,54-56,58,72-73H,33-50H2,1-22H3
InChIKeyHVBYVHJFASCOGP-UHFFFAOYSA-N
MW1225.69 g/mol
LogP14.66
Rot. Bonds37

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate (PubChem CID 121265061) has the molecular formula C71H116O16 and a molecular weight of 1225.69 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate.

Molecular Properties

Compound Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
PubChem CID121265061
Molecular FormulaC71H116O16
Molecular Weight1225.69 g/mol
Exact Mass1224.83
IUPAC Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
SMILESCC(C)(CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OC(C)(C)CCOC(C)(C)CC(=O)OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C71H116O16/c1-62(2,3)54(45-72)47-77-60(75)86-68(15,16)35-33-64(7,8)79-40-37-66(11,12)82-49-56(50-83-67(13,14)38-41-80-65(9,10)34-36-69(17,18)87-61(76)78-48-55(46-73)63(4,5)6)85-70(19,20)39-42-81-71(21,22)44-59(74)84-58-43-53-29-24-23-27-51(53)31-32-52-28-25-26-30-57(52)58/h23-30,54-56,58,72-73H,33-50H2,1-22H3
InChIKeyHVBYVHJFASCOGP-UHFFFAOYSA-N
XLogP14.66
TPSA193.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.69
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate?
The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate (CID 121265061) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate.
What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate?
The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate is CC(C)(CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)CCC(C)(C)OC(=O)OCC(CO)C(C)(C)C)OC(C)(C)CCOC(C)(C)CC(=O)OC1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate?
The InChIKey is HVBYVHJFASCOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H116O16/c1-62(2,3)54(45-72)47-77-60(75)86-68(15,16)35-33-64(7,8)79-40-37-66(11,12)82-49-56(50-83-67(13,14)38-41-80-65(9,10)34-36-69(17,18)87-61(76)78-48-55(46-73)63(4,5)6)85-70(19,20)39-42-81-71(21,22)44-59(74)84-58-43-53-29-24-23-27-51(53)31-32-52-28-25-26-30-57(52)58/h23-30,54-56,58,72-73H,33-50H2,1-22H3.
What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate?
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate has a molecular weight of 1225.69 g/mol, XLogP of 14.66, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate is sourced from PubChem (CID 121265061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).