[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate

C30H34O11 — CID 67784363

IUPAC[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2cccc(C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)c1
InChIInChI=1S/C30H34O11/c1-6-27(35)40-24-12-8-11-23(15-24)22-10-7-9-21(13-22)14-25-28(37-18(3)32)30(39-20(5)34)29(38-19(4)33)26(41-25)16-36-17(2)31/h7-13,15,25-26,28-30H,6,14,16H2,1-5H3/t25-,26+,28+,29+,30+/m0/s1
InChIKeyMYTIZBMHGBCVNB-OTHMCYNBSA-N
MW570.59 g/mol
LogP3.34
Rot. Bonds10

About [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate

[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate (PubChem CID 67784363) has the molecular formula C30H34O11 and a molecular weight of 570.59 g/mol. Its IUPAC name is [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate
PubChem CID67784363
Molecular FormulaC30H34O11
Molecular Weight570.59 g/mol
Exact Mass570.21
IUPAC Name[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2cccc(C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)c1
InChIInChI=1S/C30H34O11/c1-6-27(35)40-24-12-8-11-23(15-24)22-10-7-9-21(13-22)14-25-28(37-18(3)32)30(39-20(5)34)29(38-19(4)33)26(41-25)16-36-17(2)31/h7-13,15,25-26,28-30H,6,14,16H2,1-5H3/t25-,26+,28+,29+,30+/m0/s1
InChIKeyMYTIZBMHGBCVNB-OTHMCYNBSA-N
XLogP3.34
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
CID 86731923
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
CID 87822302
[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate
CID 123422675
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate
CID 124771290
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate?
The IUPAC name of [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate (CID 67784363) is [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate.
What is the SMILES notation for [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate?
The canonical SMILES for [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate is CCC(=O)Oc1cccc(-c2cccc(C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)c1.
What is the InChIKey of [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate?
The InChIKey is MYTIZBMHGBCVNB-OTHMCYNBSA-N. The full InChI is InChI=1S/C30H34O11/c1-6-27(35)40-24-12-8-11-23(15-24)22-10-7-9-21(13-22)14-25-28(37-18(3)32)30(39-20(5)34)29(38-19(4)33)26(41-25)16-36-17(2)31/h7-13,15,25-26,28-30H,6,14,16H2,1-5H3/t25-,26+,28+,29+,30+/m0/s1.
What are the key properties of [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate?
[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate has a molecular weight of 570.59 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate is sourced from PubChem (CID 67784363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).