[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate

C69H86O16 — CID 146671854

IUPAC[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CC=CCC1C(C)C(C)(C)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(C)C(C)(C)OCC(O)COC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C69H86O16/c1-43(2)63(74)80-37-50(71)39-83-66(77)60-24-14-12-19-55(60)45(5)67(7,8)84-41-51(72)36-79-54-33-29-48(30-34-54)69(61-25-17-15-21-57(61)58-22-16-18-26-62(58)69)47-27-31-53(32-28-47)78-35-49(70)38-82-65(76)59-23-13-11-20-56(59)46(6)68(9,10)85-42-52(73)40-81-64(75)44(3)4/h11-18,21-22,25-34,45-46,49-52,55-56,59-60,70-73H,1,3,19-20,23-24,35-42H2,2,4-10H3
InChIKeyRPINDHZTFWVIOA-UHFFFAOYSA-N
MW1171.43 g/mol
LogP9.60
Rot. Bonds30

About [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate

[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 146671854) has the molecular formula C69H86O16 and a molecular weight of 1171.43 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate
PubChem CID146671854
Molecular FormulaC69H86O16
Molecular Weight1171.43 g/mol
Exact Mass1170.59
IUPAC Name[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CC=CCC1C(C)C(C)(C)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(C)C(C)(C)OCC(O)COC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C69H86O16/c1-43(2)63(74)80-37-50(71)39-83-66(77)60-24-14-12-19-55(60)45(5)67(7,8)84-41-51(72)36-79-54-33-29-48(30-34-54)69(61-25-17-15-21-57(61)58-22-16-18-26-62(58)69)47-27-31-53(32-28-47)78-35-49(70)38-82-65(76)59-23-13-11-20-56(59)46(6)68(9,10)85-42-52(73)40-81-64(75)44(3)4/h11-18,21-22,25-34,45-46,49-52,55-56,59-60,70-73H,1,3,19-20,23-24,35-42H2,2,4-10H3
InChIKeyRPINDHZTFWVIOA-UHFFFAOYSA-N
XLogP9.60
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.43
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate (CID 146671854) is [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate is C=C(C)C(=O)OCC(O)COC(=O)C1CC=CCC1C(C)C(C)(C)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C4CC=CCC4C(C)C(C)(C)OCC(O)COC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is RPINDHZTFWVIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86O16/c1-43(2)63(74)80-37-50(71)39-83-66(77)60-24-14-12-19-55(60)45(5)67(7,8)84-41-51(72)36-79-54-33-29-48(30-34-54)69(61-25-17-15-21-57(61)58-22-16-18-26-62(58)69)47-27-31-53(32-28-47)78-35-49(70)38-82-65(76)59-23-13-11-20-56(59)46(6)68(9,10)85-42-52(73)40-81-64(75)44(3)4/h11-18,21-22,25-34,45-46,49-52,55-56,59-60,70-73H,1,3,19-20,23-24,35-42H2,2,4-10H3.
What are the key properties of [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate?
[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 1171.43 g/mol, XLogP of 9.60, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-en-1-yl]-2-methylbutan-2-yl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 6-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-methylbutan-2-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 146671854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).