[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate

C33H40O8 — CID 170214795

IUPAC[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@]3(C)[C@H](OC(=O)/C=C/c4ccc(OCCCC)cc4)CO[C@@H]23)cc1
InChIInChI=1S/C33H40O8/c1-4-6-20-36-26-14-8-24(9-15-26)12-18-30(34)40-28-22-39-33(3)29(23-38-32(28)33)41-31(35)19-13-25-10-16-27(17-11-25)37-21-7-5-2/h8-19,28-29,32H,4-7,20-23H2,1-3H3/b18-12+,19-13+/t28-,29-,32+,33+/m1/s1
InChIKeyCDHPSNJCJRZIQK-UWAAMBKZSA-N
MW564.68 g/mol
LogP5.78
Rot. Bonds14

About [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate

[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate (PubChem CID 170214795) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
PubChem CID170214795
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@]3(C)[C@H](OC(=O)/C=C/c4ccc(OCCCC)cc4)CO[C@@H]23)cc1
InChIInChI=1S/C33H40O8/c1-4-6-20-36-26-14-8-24(9-15-26)12-18-30(34)40-28-22-39-33(3)29(23-38-32(28)33)41-31(35)19-13-25-10-16-27(17-11-25)37-21-7-5-2/h8-19,28-29,32H,4-7,20-23H2,1-3H3/b18-12+,19-13+/t28-,29-,32+,33+/m1/s1
InChIKeyCDHPSNJCJRZIQK-UWAAMBKZSA-N
XLogP5.78
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 166881113
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[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
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[(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
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate (CID 170214795) is [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@]3(C)[C@H](OC(=O)/C=C/c4ccc(OCCCC)cc4)CO[C@@H]23)cc1.
What is the InChIKey of [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The InChIKey is CDHPSNJCJRZIQK-UWAAMBKZSA-N. The full InChI is InChI=1S/C33H40O8/c1-4-6-20-36-26-14-8-24(9-15-26)12-18-30(34)40-28-22-39-33(3)29(23-38-32(28)33)41-31(35)19-13-25-10-16-27(17-11-25)37-21-7-5-2/h8-19,28-29,32H,4-7,20-23H2,1-3H3/b18-12+,19-13+/t28-,29-,32+,33+/m1/s1.
What are the key properties of [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 170214795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).