[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

C38H42O14 — CID 58982824

IUPAC[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC(=O)CCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H42O14/c1-3-31(39)45-21-9-5-7-11-33(41)49-27-17-13-25(14-18-27)37(43)51-29-23-47-36-30(24-48-35(29)36)52-38(44)26-15-19-28(20-16-26)50-34(42)12-8-6-10-22-46-32(40)4-2/h3-4,13-20,29-30,35-36H,1-2,5-12,21-24H2/t29-,30-,35-,36-/m1/s1
InChIKeyQIJBNMWLKSUHBC-VONQXTHZSA-N
MW722.74 g/mol
LogP4.63
Rot. Bonds20

About [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (PubChem CID 58982824) has the molecular formula C38H42O14 and a molecular weight of 722.74 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
PubChem CID58982824
Molecular FormulaC38H42O14
Molecular Weight722.74 g/mol
Exact Mass722.26
IUPAC Name[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC(=O)CCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H42O14/c1-3-31(39)45-21-9-5-7-11-33(41)49-27-17-13-25(14-18-27)37(43)51-29-23-47-36-30(24-48-35(29)36)52-38(44)26-15-19-28(20-16-26)50-34(42)12-8-6-10-22-46-32(40)4-2/h3-4,13-20,29-30,35-36H,1-2,5-12,21-24H2/t29-,30-,35-,36-/m1/s1
InChIKeyQIJBNMWLKSUHBC-VONQXTHZSA-N
XLogP4.63
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate
CID 58151019
[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 58330733
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3S,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3S,6R)-6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157211373
[(6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89264192
[(3S,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
CID 134430071
[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044
[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 58890249
[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59084138

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The IUPAC name of [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (CID 58982824) is [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC(=O)CCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The InChIKey is QIJBNMWLKSUHBC-VONQXTHZSA-N. The full InChI is InChI=1S/C38H42O14/c1-3-31(39)45-21-9-5-7-11-33(41)49-27-17-13-25(14-18-27)37(43)51-29-23-47-36-30(24-48-35(29)36)52-38(44)26-15-19-28(20-16-26)50-34(42)12-8-6-10-22-46-32(40)4-2/h3-4,13-20,29-30,35-36H,1-2,5-12,21-24H2/t29-,30-,35-,36-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate has a molecular weight of 722.74 g/mol, XLogP of 4.63, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is sourced from PubChem (CID 58982824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).