[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C24H34O12 — CID 162910957

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-12(25)31-11-18-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-18)36-22(29)16-7-9-17(10-8-16)24(5,6)30/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18+,19+,20-,21+,23-/m0/s1
InChIKeyRVQWXKAZGHLAJI-CTAFWJRSSA-N
MW514.52 g/mol
LogP1.11
Rot. Bonds8

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 162910957) has the molecular formula C24H34O12 and a molecular weight of 514.52 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID162910957
Molecular FormulaC24H34O12
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-12(25)31-11-18-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-18)36-22(29)16-7-9-17(10-8-16)24(5,6)30/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18+,19+,20-,21+,23-/m0/s1
InChIKeyRVQWXKAZGHLAJI-CTAFWJRSSA-N
XLogP1.11
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 162910957) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is RVQWXKAZGHLAJI-CTAFWJRSSA-N. The full InChI is InChI=1S/C24H34O12/c1-12(25)31-11-18-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-18)36-22(29)16-7-9-17(10-8-16)24(5,6)30/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18+,19+,20-,21+,23-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 514.52 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 162910957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).