[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate

C68H78O10P4 — CID 91292509

IUPAC[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
SMILESO=C(/C=C/c1ccc(CP)cc1)OC1CO[C@@H]2[C@@H](OOC/C=C/c3ccc(CP)cc3)CO[C@H]12.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1
InChIInChI=1S/C42H48O4P2.C26H30O6P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32;27-24(12-11-19-5-9-21(17-34)10-6-19)31-22-14-28-26-23(15-29-25(22)26)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2;1-12,22-23,25-26H,13-17,33-34H2/b;2-1+,12-11+/t29?,30?,31?,32?,39-,40-;22?,23-,25+,26+/m10/s1
InChIKeySGVVTPCYFIEHBH-RWLACEEYSA-N
MW1179.26 g/mol
LogP14.67
Rot. Bonds21

About [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate

[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate (PubChem CID 91292509) has the molecular formula C68H78O10P4 and a molecular weight of 1179.26 g/mol. Its IUPAC name is [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
PubChem CID91292509
Molecular FormulaC68H78O10P4
Molecular Weight1179.26 g/mol
Exact Mass1178.45
IUPAC Name[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
SMILESO=C(/C=C/c1ccc(CP)cc1)OC1CO[C@@H]2[C@@H](OOC/C=C/c3ccc(CP)cc3)CO[C@H]12.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1
InChIInChI=1S/C42H48O4P2.C26H30O6P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32;27-24(12-11-19-5-9-21(17-34)10-6-19)31-22-14-28-26-23(15-29-25(22)26)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2;1-12,22-23,25-26H,13-17,33-34H2/b;2-1+,12-11+/t29?,30?,31?,32?,39-,40-;22?,23-,25+,26+/m10/s1
InChIKeySGVVTPCYFIEHBH-RWLACEEYSA-N
XLogP14.67
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.26
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The IUPAC name of [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate (CID 91292509) is [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The canonical SMILES for [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate is O=C(/C=C/c1ccc(CP)cc1)OC1CO[C@@H]2[C@@H](OOC/C=C/c3ccc(CP)cc3)CO[C@H]12.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccc(C2CCC(CP)CC2)cc1)c1ccccc1)c1ccc(C2CCC(CP)CC2)cc1.
What is the InChIKey of [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
The InChIKey is SGVVTPCYFIEHBH-RWLACEEYSA-N. The full InChI is InChI=1S/C42H48O4P2.C26H30O6P2/c43-41(37-23-19-33(20-24-37)31-15-11-29(27-47)12-16-31)45-39(35-7-3-1-4-8-35)40(36-9-5-2-6-10-36)46-42(44)38-25-21-34(22-26-38)32-17-13-30(28-48)14-18-32;27-24(12-11-19-5-9-21(17-34)10-6-19)31-22-14-28-26-23(15-29-25(22)26)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-10,19-26,29-32,39-40H,11-18,27-28,47-48H2;1-12,22-23,25-26H,13-17,33-34H2/b;2-1+,12-11+/t29?,30?,31?,32?,39-,40-;22?,23-,25+,26+/m10/s1.
What are the key properties of [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate?
[(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate has a molecular weight of 1179.26 g/mol, XLogP of 14.67, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-6-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate;[(1R,2R)-1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 91292509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).