[(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

C40H52O6 — CID 59824568

IUPAC[(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
SMILESCC1CCC(Cc2ccc(/C=C/COO[C@H]3CO[C@@H]4C(OC(=O)/C=C/c5ccc(CC6CCC(C)CC6)cc5)CO[C@H]34)cc2)CC1
InChIInChI=1S/C40H52O6/c1-28-5-9-32(10-6-28)24-34-17-13-30(14-18-34)4-3-23-44-46-37-27-43-39-36(26-42-40(37)39)45-38(41)22-21-31-15-19-35(20-16-31)25-33-11-7-29(2)8-12-33/h3-4,13-22,28-29,32-33,36-37,39-40H,5-12,23-27H2,1-2H3/b4-3+,22-21+/t28?,29?,32?,33?,36?,37-,39+,40+/m0/s1
InChIKeyLOALQQAXSOOPGF-SXLRWKADSA-N
MW628.85 g/mol
LogP8.18
Rot. Bonds12

About [(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

[(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 (PubChem CID 59824568) has the molecular formula C40H52O6 and a molecular weight of 628.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59824568
Molecular FormulaC40H52O6
Molecular Weight628.85 g/mol
Exact Mass628.38
IUPAC Name[(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
SMILESCC1CCC(Cc2ccc(/C=C/COO[C@H]3CO[C@@H]4C(OC(=O)/C=C/c5ccc(CC6CCC(C)CC6)cc5)CO[C@H]34)cc2)CC1
InChIInChI=1S/C40H52O6/c1-28-5-9-32(10-6-28)24-34-17-13-30(14-18-34)4-3-23-44-46-37-27-43-39-36(26-42-40(37)39)45-38(41)22-21-31-15-19-35(20-16-31)25-33-11-7-29(2)8-12-33/h3-4,13-22,28-29,32-33,36-37,39-40H,5-12,23-27H2,1-2H3/b4-3+,22-21+/t28?,29?,32?,33?,36?,37-,39+,40+/m0/s1
InChIKeyLOALQQAXSOOPGF-SXLRWKADSA-N
XLogP8.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 58.18
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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1CCC(Cc2ccc(/C=C/COO[C@H]3CO[C@@H]4C(OC(=O)/C=C/c5ccc(CC6CCC(C)CC6)cc5)CO[C@H]34)cc2)CC1.
What is the InChIKey of [(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?
The InChIKey is LOALQQAXSOOPGF-SXLRWKADSA-N. The full InChI is InChI=1S/C40H52O6/c1-28-5-9-32(10-6-28)24-34-17-13-30(14-18-34)4-3-23-44-46-37-27-43-39-36(26-42-40(37)39)45-38(41)22-21-31-15-19-35(20-16-31)25-33-11-7-29(2)8-12-33/h3-4,13-22,28-29,32-33,36-37,39-40H,5-12,23-27H2,1-2H3/b4-3+,22-21+/t28?,29?,32?,33?,36?,37-,39+,40+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 628.85 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59824568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).