[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate

C29H44O12 — CID 10864827

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10864827) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10864827
• Molecular Formula: C29H44O12
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(C)=C(CC[C@H](C)OC(C)=O)C(C)(C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H44O12/c1-15-12-22(13-29(8,9)23(15)11-10-16(2)36-18(4)31)40-28-27(39-21(7)34)26(38-20(6)33)25(37-19(5)32)24(41-28)14-35-17(3)30/h16,22,24-28H,10-14H2,1-9H3/t16-,22+,24+,25+,26-,27+,28+/m0/s1
• InChIKey: OVIFXVZHTRQSPS-JAKPOOIISA-N
• XLogP: 3.32
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate (CID 10864827) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(C)=C(CC[C@H](C)OC(C)=O)C(C)(C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is OVIFXVZHTRQSPS-JAKPOOIISA-N. The full InChI is InChI=1S/C29H44O12/c1-15-12-22(13-29(8,9)23(15)11-10-16(2)36-18(4)31)40-28-27(39-21(7)34)26(38-20(6)33)25(37-19(5)32)24(41-28)14-35-17(3)30/h16,22,24-28H,10-14H2,1-9H3/t16-,22+,24+,25+,26-,27+,28+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 584.66 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10864827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).