[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate

C43H36O16 — CID 175180073

IUPAC[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4C)cc3OC)c(OC)c2)cc1
InChIInChI=1S/C43H36O16/c1-6-36(44)54-25-10-8-24(9-11-25)40(46)56-27-13-16-30(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)31-17-14-28(20-33(31)51-5)57-41(47)29-15-12-26(18-23(29)3)55-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35+,38+,39+/m0/s1
InChIKeyAKPDLOKTBZCMDT-BGZPVFPPSA-N
MW808.74 g/mol
LogP5.18
Rot. Bonds14

About [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate

[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate (PubChem CID 175180073) has the molecular formula C43H36O16 and a molecular weight of 808.74 g/mol. Its IUPAC name is [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
PubChem CID175180073
Molecular FormulaC43H36O16
Molecular Weight808.74 g/mol
Exact Mass808.20
IUPAC Name[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4C)cc3OC)c(OC)c2)cc1
InChIInChI=1S/C43H36O16/c1-6-36(44)54-25-10-8-24(9-11-25)40(46)56-27-13-16-30(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)31-17-14-28(20-33(31)51-5)57-41(47)29-15-12-26(18-23(29)3)55-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35+,38+,39+/m0/s1
InChIKeyAKPDLOKTBZCMDT-BGZPVFPPSA-N
XLogP5.18
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate with MolForge

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Related Compounds

[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate
CID 122444591
[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 89106372
[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate
CID 122444587
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
CID 140741031
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 160818122
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
CID 58232619
[(6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 58234142

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate (CID 175180073) is [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4C)cc3OC)c(OC)c2)cc1.
What is the InChIKey of [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate?
The InChIKey is AKPDLOKTBZCMDT-BGZPVFPPSA-N. The full InChI is InChI=1S/C43H36O16/c1-6-36(44)54-25-10-8-24(9-11-25)40(46)56-27-13-16-30(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)31-17-14-28(20-33(31)51-5)57-41(47)29-15-12-26(18-23(29)3)55-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35+,38+,39+/m0/s1.
What are the key properties of [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate?
[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate has a molecular weight of 808.74 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 175180073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).