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

C24H36O11 — CID 162866025

IUPAC[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C=C(C(C)C)CC[C@]2(C)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O11/c1-12(2)17-8-9-24(7,29)19(10-17)35-23-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-23)11-30-13(3)25/h10,12,18-23,29H,8-9,11H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+/m1/s1
InChIKeyXFNAMDRYBAWYQR-SVQHGHLLSA-N
MW500.54 g/mol
LogP1.58
Rot. Bonds8

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

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162866025) has the molecular formula C24H36O11 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
PubChem CID162866025
Molecular FormulaC24H36O11
Molecular Weight500.54 g/mol
Exact Mass500.23
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C=C(C(C)C)CC[C@]2(C)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O11/c1-12(2)17-8-9-24(7,29)19(10-17)35-23-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-23)11-30-13(3)25/h10,12,18-23,29H,8-9,11H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+/m1/s1
InChIKeyXFNAMDRYBAWYQR-SVQHGHLLSA-N
XLogP1.58
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate (CID 162866025) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2C=C(C(C)C)CC[C@]2(C)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is XFNAMDRYBAWYQR-SVQHGHLLSA-N. The full InChI is InChI=1S/C24H36O11/c1-12(2)17-8-9-24(7,29)19(10-17)35-23-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-23)11-30-13(3)25/h10,12,18-23,29H,8-9,11H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 500.54 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162866025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).