[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate

C26H30O6P2 — CID 58980359

IUPAC[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C\c1ccc(CP)cc1)O[C@@H]1OC[C@H]2[C@@H]1OC[C@@H]2OOC/C=C/c1ccc(CP)cc1
InChIInChI=1S/C26H30O6P2/c27-24(12-11-19-5-9-21(17-34)10-6-19)31-26-25-22(14-29-26)23(15-28-25)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-12,22-23,25-26H,13-17,33-34H2/b2-1+,12-11-/t22-,23+,25+,26+/m1/s1
InChIKeyHFEQBDRTVXUCAM-GVHHBJLRSA-N
MW500.47 g/mol
LogP4.39
Rot. Bonds10

About [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate

[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate (PubChem CID 58980359) has the molecular formula C26H30O6P2 and a molecular weight of 500.47 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate
PubChem CID58980359
Molecular FormulaC26H30O6P2
Molecular Weight500.47 g/mol
Exact Mass500.15
IUPAC Name[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C\c1ccc(CP)cc1)O[C@@H]1OC[C@H]2[C@@H]1OC[C@@H]2OOC/C=C/c1ccc(CP)cc1
InChIInChI=1S/C26H30O6P2/c27-24(12-11-19-5-9-21(17-34)10-6-19)31-26-25-22(14-29-26)23(15-28-25)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-12,22-23,25-26H,13-17,33-34H2/b2-1+,12-11-/t22-,23+,25+,26+/m1/s1
InChIKeyHFEQBDRTVXUCAM-GVHHBJLRSA-N
XLogP4.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-methylphenyl)prop-2-enoate
CID 59642234
[(3R,3aR,6S,6aS)-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-ethenylphenyl)prop-2-enoate
CID 59915667
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 59824568
[(3R,3aR,6S,6aS)-6-[(E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-[(4-methylcyclohexyl)methyl]phenyl]prop-2-enoate
CID 88897827
[(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
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
(4-methylphenyl)methyl (2E)-2-[(3S,3aS,6aR)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]acetate
CID 91016261
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate?
The IUPAC name of [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate (CID 58980359) is [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate is O=C(/C=C\c1ccc(CP)cc1)O[C@@H]1OC[C@H]2[C@@H]1OC[C@@H]2OOC/C=C/c1ccc(CP)cc1.
What is the InChIKey of [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate?
The InChIKey is HFEQBDRTVXUCAM-GVHHBJLRSA-N. The full InChI is InChI=1S/C26H30O6P2/c27-24(12-11-19-5-9-21(17-34)10-6-19)31-26-25-22(14-29-26)23(15-28-25)32-30-13-1-2-18-3-7-20(16-33)8-4-18/h1-12,22-23,25-26H,13-17,33-34H2/b2-1+,12-11-/t22-,23+,25+,26+/m1/s1.
What are the key properties of [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate?
[(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate has a molecular weight of 500.47 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-3-[(E)-3-[4-(phosphanylmethyl)phenyl]prop-2-enyl]peroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-6-yl] (Z)-3-[4-(phosphanylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 58980359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).