[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate

C54H62O22 — CID 23250604

IUPAC[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(OC(C)=O)[C@@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]([C@H]3CO[C@@H](C(OC(C)=O)c4ccc(OC(C)=O)c(OC)c4)CO[C@H]3c3cc(OC)c(OC(C)=O)c(OC)c3)CO2)ccc1OC(C)=O
InChIInChI=1S/C54H62O22/c1-27(55)71-39-15-13-33(17-41(39)61-7)51(73-29(3)57)47-25-69-49(35-19-43(63-9)53(75-31(5)59)44(20-35)64-10)37(23-67-47)38-24-68-48(52(74-30(4)58)34-14-16-40(72-28(2)56)42(18-34)62-8)26-70-50(38)36-21-45(65-11)54(76-32(6)60)46(22-36)66-12/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38+,47-,48+,49+,50-,51?,52?
InChIKeyHVLJMJZTNJLSLW-BWLVACQOSA-N
MW1063.07 g/mol
LogP6.89
Rot. Bonds19

About [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate

[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate (PubChem CID 23250604) has the molecular formula C54H62O22 and a molecular weight of 1063.07 g/mol. Its IUPAC name is [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate
PubChem CID23250604
Molecular FormulaC54H62O22
Molecular Weight1063.07 g/mol
Exact Mass1062.37
IUPAC Name[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(OC(C)=O)[C@@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]([C@H]3CO[C@@H](C(OC(C)=O)c4ccc(OC(C)=O)c(OC)c4)CO[C@H]3c3cc(OC)c(OC(C)=O)c(OC)c3)CO2)ccc1OC(C)=O
InChIInChI=1S/C54H62O22/c1-27(55)71-39-15-13-33(17-41(39)61-7)51(73-29(3)57)47-25-69-49(35-19-43(63-9)53(75-31(5)59)44(20-35)64-10)37(23-67-47)38-24-68-48(52(74-30(4)58)34-14-16-40(72-28(2)56)42(18-34)62-8)26-70-50(38)36-21-45(65-11)54(76-32(6)60)46(22-36)66-12/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38+,47-,48+,49+,50-,51?,52?
InChIKeyHVLJMJZTNJLSLW-BWLVACQOSA-N
XLogP6.89
TPSA250.10 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.07
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate with MolForge

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Related Compounds

[4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate
CID 162857565
4-[(2R,5S,6S)-6-[(2S,5S,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
CID 162921704
(3S,3aS,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163081076
(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
CID 23259399
(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 134715183
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
(1S,2S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162905284
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
4-[(3aS,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 10669690
4-[(3S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 59871518
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068

Frequently Asked Questions

What is the IUPAC name of [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate (CID 23250604) is [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate is COc1cc(C(OC(C)=O)[C@@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]([C@H]3CO[C@@H](C(OC(C)=O)c4ccc(OC(C)=O)c(OC)c4)CO[C@H]3c3cc(OC)c(OC(C)=O)c(OC)c3)CO2)ccc1OC(C)=O.
What is the InChIKey of [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate?
The InChIKey is HVLJMJZTNJLSLW-BWLVACQOSA-N. The full InChI is InChI=1S/C54H62O22/c1-27(55)71-39-15-13-33(17-41(39)61-7)51(73-29(3)57)47-25-69-49(35-19-43(63-9)53(75-31(5)59)44(20-35)64-10)37(23-67-47)38-24-68-48(52(74-30(4)58)34-14-16-40(72-28(2)56)42(18-34)62-8)26-70-50(38)36-21-45(65-11)54(76-32(6)60)46(22-36)66-12/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38+,47-,48+,49+,50-,51?,52?.
What are the key properties of [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate?
[4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate has a molecular weight of 1063.07 g/mol, XLogP of 6.89, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyloxy-[(2R,5R,6S)-6-[(2S,5S,6R)-2-[acetyloxy-(4-acetyloxy-3-methoxyphenyl)methyl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-5-(4-acetyloxy-3,5-dimethoxyphenyl)-1,4-dioxepan-2-yl]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 23250604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).