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

C24H36O10 — CID 131885822

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)24(6,7)34-23-22(32-17(5)28)21(31-16(4)27)20(30-15(3)26)19(33-23)12-29-14(2)25/h8,18-23H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyMNSBEPPUVWJPEY-NWRGTOQLSA-N
MW484.54 g/mol
LogP2.61
Rot. Bonds8

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate (PubChem CID 131885822) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate
PubChem CID131885822
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)24(6,7)34-23-22(32-17(5)28)21(31-16(4)27)20(30-15(3)26)19(33-23)12-29-14(2)25/h8,18-23H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyMNSBEPPUVWJPEY-NWRGTOQLSA-N
XLogP2.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
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)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate (CID 131885822) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate?
The InChIKey is MNSBEPPUVWJPEY-NWRGTOQLSA-N. The full InChI is InChI=1S/C24H36O10/c1-13-8-10-18(11-9-13)24(6,7)34-23-22(32-17(5)28)21(31-16(4)27)20(30-15(3)26)19(33-23)12-29-14(2)25/h8,18-23H,9-12H2,1-7H3/t18?,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate has a molecular weight of 484.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 131885822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).