methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate

C17H24O12 — CID 135015989

IUPACmethyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1OC(OC)C2OC[C@H](OC(C)=O)C2(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O12/c1-7(18)26-10-6-25-14-16(24-5)28-12(11(21)15(22)23-4)13(27-8(2)19)17(10,14)29-9(3)20/h10-14,16,21H,6H2,1-5H3/t10-,11-,12?,13?,14?,16?,17?/m0/s1
InChIKeyLXYXYKMWFJPHQF-SIZIHBOXSA-N
MW420.37 g/mol
LogP-1.54
Rot. Bonds6

About methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate

methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate (PubChem CID 135015989) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
PubChem CID135015989
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Namemethyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)C1OC(OC)C2OC[C@H](OC(C)=O)C2(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O12/c1-7(18)26-10-6-25-14-16(24-5)28-12(11(21)15(22)23-4)13(27-8(2)19)17(10,14)29-9(3)20/h10-14,16,21H,6H2,1-5H3/t10-,11-,12?,13?,14?,16?,17?/m0/s1
InChIKeyLXYXYKMWFJPHQF-SIZIHBOXSA-N
XLogP-1.54
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate 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

3-alpha-Mycarosylerythronolide B
CID 441108
Valproic acid glucuronide
CID 88111
Antibiotic A-31438
CID 308371
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
dasycarpuside B
CID 162954663
3-O-(alpha-L-oleandrosyl)erythronolide B
CID 10218311
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
3,5a,8-Trihydroxyhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
CID 343356
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
3-O-Mycarosylerythronolide B
CID 156580401
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 162917686

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate (CID 135015989) is methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)C1OC(OC)C2OC[C@H](OC(C)=O)C2(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The InChIKey is LXYXYKMWFJPHQF-SIZIHBOXSA-N. The full InChI is InChI=1S/C17H24O12/c1-7(18)26-10-6-25-14-16(24-5)28-12(11(21)15(22)23-4)13(27-8(2)19)17(10,14)29-9(3)20/h10-14,16,21H,6H2,1-5H3/t10-,11-,12?,13?,14?,16?,17?/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate has a molecular weight of 420.37 g/mol, XLogP of -1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 135015989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).