2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate

C24H22O9 — CID 140741031

IUPAC2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCOC43)cc2OC)cc1
InChIInChI=1S/C24H22O9/c1-3-21(25)31-16-7-4-14(5-8-16)23(26)32-17-9-6-15(12-19(17)28-2)24(27)33-20-13-30-18-10-11-29-22(18)20/h3-9,12,18,20,22H,1,10-11,13H2,2H3
InChIKeyMEELSKGMZUZCKY-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.72
Rot. Bonds7

About 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate

2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate (PubChem CID 140741031) has the molecular formula C24H22O9 and a molecular weight of 454.43 g/mol. Its IUPAC name is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
PubChem CID140741031
Molecular FormulaC24H22O9
Molecular Weight454.43 g/mol
Exact Mass454.13
IUPAC Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCOC43)cc2OC)cc1
InChIInChI=1S/C24H22O9/c1-3-21(25)31-16-7-4-14(5-8-16)23(26)32-17-9-6-15(12-19(17)28-2)24(27)33-20-13-30-18-10-11-29-22(18)20/h3-9,12,18,20,22H,1,10-11,13H2,2H3
InChIKeyMEELSKGMZUZCKY-UHFFFAOYSA-N
XLogP2.72
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid
CID 145312732
[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 155032219
[(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
[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
[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
[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
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
CID 134276333
[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
[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 58232623
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate
CID 142857398
[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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate?
The IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate (CID 140741031) is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate.
What is the SMILES notation for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate?
The canonical SMILES for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCOC43)cc2OC)cc1.
What is the InChIKey of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate?
The InChIKey is MEELSKGMZUZCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O9/c1-3-21(25)31-16-7-4-14(5-8-16)23(26)32-17-9-6-15(12-19(17)28-2)24(27)33-20-13-30-18-10-11-29-22(18)20/h3-9,12,18,20,22H,1,10-11,13H2,2H3.
What are the key properties of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate?
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate has a molecular weight of 454.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate is sourced from PubChem (CID 140741031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).