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

C18H30O7 — CID 11013772

IUPACmethyl (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
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@]2(C1)O[C@]2(C)[C@@H](CO)OC(C)=O
InChIInChI=1S/C18H30O7/c1-11(15(22)23-5)13-6-7-16(3,10-20)18(8-13)17(4,25-18)14(9-19)24-12(2)21/h11,13-14,19-20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18-/m0/s1
InChIKeyQJKWVSCXGYWBGU-YFMQAAEASA-N
MW358.43 g/mol
LogP1.05
Rot. Bonds6

About 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

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 (PubChem CID 11013772) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11013772
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@]2(C1)O[C@]2(C)[C@@H](CO)OC(C)=O
InChIInChI=1S/C18H30O7/c1-11(15(22)23-5)13-6-7-16(3,10-20)18(8-13)17(4,25-18)14(9-19)24-12(2)21/h11,13-14,19-20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18-/m0/s1
InChIKeyQJKWVSCXGYWBGU-YFMQAAEASA-N
XLogP1.05
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Junceellolide L
CID 11541163
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
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2R)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 162893180
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-[(2S)-oxiran-2-yl]-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 162893181
[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
CID 163025576
[(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,3R,4R,5S,8R)-2-(acetyloxymethyl)-3-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-1-oxaspiro[3.5]nonan-8-yl]propanoate
CID 11121889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CO)[C@]2(C1)O[C@]2(C)[C@@H](CO)OC(C)=O.
What is the InChIKey of 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?
The InChIKey is QJKWVSCXGYWBGU-YFMQAAEASA-N. The full InChI is InChI=1S/C18H30O7/c1-11(15(22)23-5)13-6-7-16(3,10-20)18(8-13)17(4,25-18)14(9-19)24-12(2)21/h11,13-14,19-20H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11013772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).