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

C23H38O7 — CID 132552259

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)C2CC=C(C)CC2)O[C@@H]1C
InChIInChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-15(4)27-22(20(18(19)25)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
InChIKeyRKOJSIKGEAYBDC-ZCOMVRAESA-N
MW426.55 g/mol
LogP3.52
Rot. Bonds7

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

[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate (PubChem CID 132552259) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
PubChem CID132552259
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)C2CC=C(C)CC2)O[C@@H]1C
InChIInChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-15(4)27-22(20(18(19)25)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
InChIKeyRKOJSIKGEAYBDC-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,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

[(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
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 163072754
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
CID 57380394
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-fluoro-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] acetate
CID 10590753
[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91524510
[3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 5469854
[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 6392446
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 102097689
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
CID 162918365
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate (CID 132552259) is [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)C2CC=C(C)CC2)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate?
The InChIKey is RKOJSIKGEAYBDC-ZCOMVRAESA-N. The full InChI is InChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-15(4)27-22(20(18(19)25)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,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-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,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 132552259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).