methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate

C18H30O7 — CID 11121889

IUPACmethyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@@]2(C1)O[C@H](COC(C)=O)[C@@]2(C)O
InChIInChI=1S/C18H30O7/c1-11(15(21)23-5)13-6-7-16(3,10-19)18(8-13)17(4,22)14(25-18)9-24-12(2)20/h11,13-14,19,22H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18+/m0/s1
InChIKeySUYSIBRJHWXYIX-ILGLWPRSSA-N
MW358.43 g/mol
LogP1.05
Rot. Bonds5

About methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate

methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate (PubChem CID 11121889) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate
PubChem CID11121889
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@@]2(C1)O[C@H](COC(C)=O)[C@@]2(C)O
InChIInChI=1S/C18H30O7/c1-11(15(21)23-5)13-6-7-16(3,10-19)18(8-13)17(4,22)14(25-18)9-24-12(2)20/h11,13-14,19,22H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18+/m0/s1
InChIKeySUYSIBRJHWXYIX-ILGLWPRSSA-N
XLogP1.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate with MolForge

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Related Compounds

Briarellin Q
CID 44566421
Briarellin M
CID 44584529
Briarellin O
CID 44584531
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 10993283
CID 11112959
CID 11112959
[(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 16099434
[(1S,2R,3S,4S,7R,8S,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 163028285
methyl (2S)-2-[(2R,3S,4S,7R)-2-[(1R)-1-acetyloxy-2-hydroxyethyl]-4-(hydroxymethyl)-2,4-dimethyl-1-oxaspiro[2.5]octan-7-yl]propanoate
CID 11013772
methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
CID 11808660
methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
CID 10914771
[(2S)-2-[(1R,2R,4aR,8R)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxypropyl] acetate
CID 102271416
2,3,4,5,6-Pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426271

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate (CID 11121889) is methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@@]2(C1)O[C@H](COC(C)=O)[C@@]2(C)O.
What is the InChIKey of methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate?
The InChIKey is SUYSIBRJHWXYIX-ILGLWPRSSA-N. The full InChI is InChI=1S/C18H30O7/c1-11(15(21)23-5)13-6-7-16(3,10-19)18(8-13)17(4,22)14(25-18)9-24-12(2)20/h11,13-14,19,22H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate?
methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate has a molecular weight of 358.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate is sourced from PubChem (CID 11121889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).