[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C29H40O18 — CID 10747064

IUPAC[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H40O18/c1-9-10-37-26-24(41-16(5)33)22(40-15(4)32)20(11-38-13(2)30)45-28(26)47-23-21(12-39-14(3)31)46-29(44-19(8)36)27(43-18(7)35)25(23)42-17(6)34/h9,20-29H,1,10-12H2,2-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29?/m1/s1
InChIKeyLMDNUMPRRLSISA-BKUHZEJSSA-N
MW676.62 g/mol
LogP-0.19
Rot. Bonds14

About [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10747064) has the molecular formula C29H40O18 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID10747064
Molecular FormulaC29H40O18
Molecular Weight676.62 g/mol
Exact Mass676.22
IUPAC Name[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H40O18/c1-9-10-37-26-24(41-16(5)33)22(40-15(4)32)20(11-38-13(2)30)45-28(26)47-23-21(12-39-14(3)31)46-29(44-19(8)36)27(43-18(7)35)25(23)42-17(6)34/h9,20-29H,1,10-12H2,2-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29?/m1/s1
InChIKeyLMDNUMPRRLSISA-BKUHZEJSSA-N
XLogP-0.19
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 10747064) is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is C=CCO[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LMDNUMPRRLSISA-BKUHZEJSSA-N. The full InChI is InChI=1S/C29H40O18/c1-9-10-37-26-24(41-16(5)33)22(40-15(4)32)20(11-38-13(2)30)45-28(26)47-23-21(12-39-14(3)31)46-29(44-19(8)36)27(43-18(7)35)25(23)42-17(6)34/h9,20-29H,1,10-12H2,2-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 676.62 g/mol, XLogP of -0.19, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-prop-2-enoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10747064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).