[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate

C28H40O17 — CID 11050560

IUPAC[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-11-21-24(40-15(4)32)25(41-16(5)33)22(38-13(2)30)19(44-21)9-10-20-23(39-14(3)31)26(42-17(6)34)27(43-18(7)35)28(36-8)45-20/h19-28H,9-11H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKeyJLZPVHDCPZNCFU-ONVHQJCOSA-N
MW648.61 g/mol
LogP0.06
Rot. Bonds12

About [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate (PubChem CID 11050560) has the molecular formula C28H40O17 and a molecular weight of 648.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
PubChem CID11050560
Molecular FormulaC28H40O17
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-11-21-24(40-15(4)32)25(41-16(5)33)22(38-13(2)30)19(44-21)9-10-20-23(39-14(3)31)26(42-17(6)34)27(43-18(7)35)28(36-8)45-20/h19-28H,9-11H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKeyJLZPVHDCPZNCFU-ONVHQJCOSA-N
XLogP0.06
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate (CID 11050560) is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate?
The InChIKey is JLZPVHDCPZNCFU-ONVHQJCOSA-N. The full InChI is InChI=1S/C28H40O17/c1-12(29)37-11-21-24(40-15(4)32)25(41-16(5)33)22(38-13(2)30)19(44-21)9-10-20-23(39-14(3)31)26(42-17(6)34)27(43-18(7)35)28(36-8)45-20/h19-28H,9-11H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate has a molecular weight of 648.61 g/mol, XLogP of 0.06, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11050560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).