[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate

C23H22O9 — CID 134276333

IUPAC[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@@H]4CCO[C@@H]43)cc2)cc1
InChIInChI=1S/C23H22O9/c1-2-27-23(26)31-17-9-5-14(6-10-17)21(24)30-16-7-3-15(4-8-16)22(25)32-19-13-29-18-11-12-28-20(18)19/h3-10,18-20H,2,11-13H2,1H3/t18-,19-,20+/m1/s1
InChIKeyXONLRHNMEUMMLE-AQNXPRMDSA-N
MW442.42 g/mol
LogP3.15
Rot. Bonds6

About [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate (PubChem CID 134276333) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
PubChem CID134276333
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@@H]4CCO[C@@H]43)cc2)cc1
InChIInChI=1S/C23H22O9/c1-2-27-23(26)31-17-9-5-14(6-10-17)21(24)30-16-7-3-15(4-8-16)22(25)32-19-13-29-18-11-12-28-20(18)19/h3-10,18-20H,2,11-13H2,1H3/t18-,19-,20+/m1/s1
InChIKeyXONLRHNMEUMMLE-AQNXPRMDSA-N
XLogP3.15
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate with MolForge

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Related Compounds

[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 155032219
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-hex-5-enoxycarbonyloxybenzoyl)oxybenzoate
CID 142857398
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-benzoyloxybenzoate;4-(benzoyloxy)benzoic acid;vanadium
CID 178054484
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
CID 140741031
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
CID 59584005
[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 89352781
[(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-[[(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)-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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate?
The IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate (CID 134276333) is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate.
What is the SMILES notation for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate?
The canonical SMILES for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate is CCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@@H]4CCO[C@@H]43)cc2)cc1.
What is the InChIKey of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate?
The InChIKey is XONLRHNMEUMMLE-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H22O9/c1-2-27-23(26)31-17-9-5-14(6-10-17)21(24)30-16-7-3-15(4-8-16)22(25)32-19-13-29-18-11-12-28-20(18)19/h3-10,18-20H,2,11-13H2,1H3/t18-,19-,20+/m1/s1.
What are the key properties of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate?
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate has a molecular weight of 442.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-ethoxycarbonyloxybenzoyl)oxybenzoate is sourced from PubChem (CID 134276333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).