[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate

C22H22O6 — CID 58960602

IUPAC[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@@H]4C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-13-3-5-15(6-4-13)21(23)27-17-9-7-16(8-10-17)22(24)28-18-12-26-19-14(2)11-25-20(18)19/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,19?,20?/m0/s1
InChIKeyCEYYUFPTVIRTPT-RSAJEKCLSA-N
MW382.41 g/mol
LogP3.17
Rot. Bonds4

About [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate

[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate (PubChem CID 58960602) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
PubChem CID58960602
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@@H]4C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-13-3-5-15(6-4-13)21(23)27-17-9-7-16(8-10-17)22(24)28-18-12-26-19-14(2)11-25-20(18)19/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,19?,20?/m0/s1
InChIKeyCEYYUFPTVIRTPT-RSAJEKCLSA-N
XLogP3.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate with MolForge

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Related Compounds

[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 89352781
[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
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326812
[(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
[(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
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408
[(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-[[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
[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-[[(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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate (CID 58960602) is [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@@H]4C)cc2)cc1.
What is the InChIKey of [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The InChIKey is CEYYUFPTVIRTPT-RSAJEKCLSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-3-5-15(6-4-13)21(23)27-17-9-7-16(8-10-17)22(24)28-18-12-26-19-14(2)11-25-20(18)19/h3-10,14,18-20H,11-12H2,1-2H3/t14-,18-,19?,20?/m0/s1.
What are the key properties of [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate has a molecular weight of 382.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 58960602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).