[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

C22H34O10 — CID 101194687

IUPAC[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CCC[C@H]2OCCC[C@@H]2C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O10/c1-12(23)16-8-7-11-28-17(16)9-6-10-18-19(29-13(2)24)20(30-14(3)25)21(31-15(4)26)22(27-5)32-18/h16-22H,6-11H2,1-5H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyBRYYWBHEOVOTFF-CBDMQDTOSA-N
MW458.50 g/mol
LogP1.71
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (PubChem CID 101194687) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
PubChem CID101194687
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CCC[C@H]2OCCC[C@@H]2C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O10/c1-12(23)16-8-7-11-28-17(16)9-6-10-18-19(29-13(2)24)20(30-14(3)25)21(31-15(4)26)22(27-5)32-18/h16-22H,6-11H2,1-5H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyBRYYWBHEOVOTFF-CBDMQDTOSA-N
XLogP1.71
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
CID 147641318

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (CID 101194687) is [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CCC[C@H]2OCCC[C@@H]2C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The InChIKey is BRYYWBHEOVOTFF-CBDMQDTOSA-N. The full InChI is InChI=1S/C22H34O10/c1-12(23)16-8-7-11-28-17(16)9-6-10-18-19(29-13(2)24)20(30-14(3)25)21(31-15(4)26)22(27-5)32-18/h16-22H,6-11H2,1-5H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate has a molecular weight of 458.50 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 101194687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).