[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate

C24H36O10 — CID 3069346

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@](OC(C)=O)(C(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)23(6,7)24(33-17(5)29)22(32-16(4)28)21(31-15(3)27)20(30-14(2)26)19(12-25)34-24/h8,18-22,25H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,24+/m1/s1
InChIKeyAZYGIDZBEIFRCW-IGHKMCEWSA-N
MW484.54 g/mol
LogP2.20
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate (PubChem CID 3069346) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate
PubChem CID3069346
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@](OC(C)=O)(C(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)23(6,7)24(33-17(5)29)22(32-16(4)28)21(31-15(3)27)20(30-14(2)26)19(12-25)34-24/h8,18-22,25H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,24+/m1/s1
InChIKeyAZYGIDZBEIFRCW-IGHKMCEWSA-N
XLogP2.20
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate 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 [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate (CID 3069346) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@](OC(C)=O)(C(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate?
The InChIKey is AZYGIDZBEIFRCW-IGHKMCEWSA-N. The full InChI is InChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)23(6,7)24(33-17(5)29)22(32-16(4)28)21(31-15(3)27)20(30-14(2)26)19(12-25)34-24/h8,18-22,25H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate has a molecular weight of 484.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxan-3-yl] acetate is sourced from PubChem (CID 3069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).