[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate

C37H44O12 — CID 135244375

IUPAC[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C37H44O12/c1-24(2)34(38)44-20-7-5-6-18-42-28-14-10-26(11-15-28)36(40)48-30-22-46-33-31(23-47-32(30)33)49-37(41)27-12-16-29(17-13-27)43-19-8-9-21-45-35(39)25(3)4/h10-17,30-33H,1,3,5-9,18-23H2,2,4H3/t30-,31-,32?,33?/m1/s1
InChIKeyMSFWHHAKAQXNQP-AOQDKHGRSA-N
MW680.75 g/mol
LogP5.18
Rot. Bonds19

About [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate

[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate (PubChem CID 135244375) has the molecular formula C37H44O12 and a molecular weight of 680.75 g/mol. Its IUPAC name is [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate.

Molecular Properties

Compound Name[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
PubChem CID135244375
Molecular FormulaC37H44O12
Molecular Weight680.75 g/mol
Exact Mass680.28
IUPAC Name[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OCCCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C37H44O12/c1-24(2)34(38)44-20-7-5-6-18-42-28-14-10-26(11-15-28)36(40)48-30-22-46-33-31(23-47-32(30)33)49-37(41)27-12-16-29(17-13-27)43-19-8-9-21-45-35(39)25(3)4/h10-17,30-33H,1,3,5-9,18-23H2,2,4H3/t30-,31-,32?,33?/m1/s1
InChIKeyMSFWHHAKAQXNQP-AOQDKHGRSA-N
XLogP5.18
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate with MolForge

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Related Compounds

[(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
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[(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
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[(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
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The IUPAC name of [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate (CID 135244375) is [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate.
What is the SMILES notation for [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The canonical SMILES for [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate is C=C(C)C(=O)OCCCCCOc1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OCCCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The InChIKey is MSFWHHAKAQXNQP-AOQDKHGRSA-N. The full InChI is InChI=1S/C37H44O12/c1-24(2)34(38)44-20-7-5-6-18-42-28-14-10-26(11-15-28)36(40)48-30-22-46-33-31(23-47-32(30)33)49-37(41)27-12-16-29(17-13-27)43-19-8-9-21-45-35(39)25(3)4/h10-17,30-33H,1,3,5-9,18-23H2,2,4H3/t30-,31-,32?,33?/m1/s1.
What are the key properties of [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate has a molecular weight of 680.75 g/mol, XLogP of 5.18, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate is sourced from PubChem (CID 135244375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).