[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate

C24H36O9 — CID 163030683

IUPAC[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=O)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O9/c1-14-8-10-19(11-9-14)24(6,12-7-13-25)33-23-22(32-18(5)28)21(31-17(4)27)20(15(2)29-23)30-16(3)26/h8,13,15,19-23H,7,9-12H2,1-6H3/t15-,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyXOUUZSVTQKJJSX-IHIZVTIOSA-N
MW468.54 g/mol
LogP3.03
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 163030683) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
PubChem CID163030683
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=O)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O9/c1-14-8-10-19(11-9-14)24(6,12-7-13-25)33-23-22(32-18(5)28)21(31-17(4)27)20(15(2)29-23)30-16(3)26/h8,13,15,19-23H,7,9-12H2,1-6H3/t15-,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyXOUUZSVTQKJJSX-IHIZVTIOSA-N
XLogP3.03
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate
CID 162917715
[(2S)-1-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 127025836
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one
CID 154812495
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
CID 162943963
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
CID 177494382
1-O-(5,9,13-trimethyltetradec-4-enyl)-D-glucopyranoside tetraacetate
CID 70872812
1-O-(4,8,12-trimethyltridec-3-enyl)-D-glucopyranoside tetraacetate
CID 70872895
1-O-(5,9,13,17-tetramethyloctadec-4-enyl)-D-glucopyranoside tetraacetate
CID 70872980
1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-methyloxan-2-yl]methyl] 2-O-methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 89835256
1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123694150
[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130464618

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate (CID 163030683) is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=O)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is XOUUZSVTQKJJSX-IHIZVTIOSA-N. The full InChI is InChI=1S/C24H36O9/c1-14-8-10-19(11-9-14)24(6,12-7-13-25)33-23-22(32-18(5)28)21(31-17(4)27)20(15(2)29-23)30-16(3)26/h8,13,15,19-23H,7,9-12H2,1-6H3/t15-,19-,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 468.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 163030683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).