[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

C23H22O8 — CID 89326812

IUPAC[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@H]2COC3C(OC(=O)c4ccc(C)cc4)COC32)cc1
InChIInChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-18-11-27-21-19(12-28-20(18)21)31-23(26)16-7-9-17(10-8-16)29-14(2)24/h3-10,18-21H,11-12H2,1-2H3/t18?,19-,20?,21?/m0/s1
InChIKeyNMGNWGWORLUASZ-SAOGTBAESA-N
MW426.42 g/mol
LogP2.47
Rot. Bonds5

About [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (PubChem CID 89326812) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
PubChem CID89326812
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@H]2COC3C(OC(=O)c4ccc(C)cc4)COC32)cc1
InChIInChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-18-11-27-21-19(12-28-20(18)21)31-23(26)16-7-9-17(10-8-16)29-14(2)24/h3-10,18-21H,11-12H2,1-2H3/t18?,19-,20?,21?/m0/s1
InChIKeyNMGNWGWORLUASZ-SAOGTBAESA-N
XLogP2.47
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 89352781
[(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)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58960602
[4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
CID 118084023
[(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
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
CID 59129921
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,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;[(3R,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-acetyloxybenzoate
CID 161014958
[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate
CID 58890257
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 20645979

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The IUPAC name of [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (CID 89326812) is [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is CC(=O)Oc1ccc(C(=O)O[C@H]2COC3C(OC(=O)c4ccc(C)cc4)COC32)cc1.
What is the InChIKey of [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The InChIKey is NMGNWGWORLUASZ-SAOGTBAESA-N. The full InChI is InChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-18-11-27-21-19(12-28-20(18)21)31-23(26)16-7-9-17(10-8-16)29-14(2)24/h3-10,18-21H,11-12H2,1-2H3/t18?,19-,20?,21?/m0/s1.
What are the key properties of [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate has a molecular weight of 426.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 89326812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).