[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate

C23H38O8 — CID 156580766

IUPAC[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C)[C@]1(C)CC[C@@H]2C(C)C
InChIInChI=1S/C23H38O8/c1-11(2)14-6-7-23(5)12(3)15(18(14)16(23)10-29-13(4)25)9-30-22-21(28)20(27)19(26)17(8-24)31-22/h11,14,16-22,24,26-28H,6-10H2,1-5H3/t14-,16+,17-,18-,19-,20+,21-,22-,23+/m1/s1
InChIKeyPXUHLXASABJKID-OQNHRDNZSA-N
MW442.55 g/mol
LogP1.00
Rot. Bonds7

About [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate

[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate (PubChem CID 156580766) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
PubChem CID156580766
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C)[C@]1(C)CC[C@@H]2C(C)C
InChIInChI=1S/C23H38O8/c1-11(2)14-6-7-23(5)12(3)15(18(14)16(23)10-29-13(4)25)9-30-22-21(28)20(27)19(26)17(8-24)31-22/h11,14,16-22,24,26-28H,6-10H2,1-5H3/t14-,16+,17-,18-,19-,20+,21-,22-,23+/m1/s1
InChIKeyPXUHLXASABJKID-OQNHRDNZSA-N
XLogP1.00
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate with MolForge

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Related Compounds

[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
(2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aR)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162970770
[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 162993964
(2R)-3-hydroxy-2-[(1S)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905069
(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905070
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-propan-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 10426029
[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 10382476
[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 101277416
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207
2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14164915
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate?
The IUPAC name of [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate (CID 156580766) is [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate.
What is the SMILES notation for [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate?
The canonical SMILES for [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate is CC(=O)OC[C@H]1[C@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C)[C@]1(C)CC[C@@H]2C(C)C.
What is the InChIKey of [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate?
The InChIKey is PXUHLXASABJKID-OQNHRDNZSA-N. The full InChI is InChI=1S/C23H38O8/c1-11(2)14-6-7-23(5)12(3)15(18(14)16(23)10-29-13(4)25)9-30-22-21(28)20(27)19(26)17(8-24)31-22/h11,14,16-22,24,26-28H,6-10H2,1-5H3/t14-,16+,17-,18-,19-,20+,21-,22-,23+/m1/s1.
What are the key properties of [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate?
[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate has a molecular weight of 442.55 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate is sourced from PubChem (CID 156580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).