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

C23H38O7 — CID 132552258

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h9,14-15,17-20,22,25H,8,10-12H2,1-7H3/t14-,15+,17?,18-,19-,20+,22-/m0/s1
InChIKeyASUPYJUWXMBZOQ-ZCOMVRAESA-N
MW426.55 g/mol
LogP3.52
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate (PubChem CID 132552258) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
PubChem CID132552258
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h9,14-15,17-20,22,25H,8,10-12H2,1-7H3/t14-,15+,17?,18-,19-,20+,22-/m0/s1
InChIKeyASUPYJUWXMBZOQ-ZCOMVRAESA-N
XLogP3.52
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate (CID 132552258) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)C2CC=C(C)CC2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate?
The InChIKey is ASUPYJUWXMBZOQ-ZCOMVRAESA-N. The full InChI is InChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h9,14-15,17-20,22,25H,8,10-12H2,1-7H3/t14-,15+,17?,18-,19-,20+,22-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate has a molecular weight of 426.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 132552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).