methyl (2R)-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 135016152

IUPACmethyl (2R)-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-KUPQYNPCSA-N
MW420.37 g/mol
LogP-1.54
Rot. Bonds6

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

methyl (2R)-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 135016152) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is methyl (2R)-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 (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
PubChem CID135016152
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Namemethyl (2R)-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-KUPQYNPCSA-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 (2R)-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-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 (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate (CID 135016152) is methyl (2R)-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 (2R)-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 (2R)-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 (2R)-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-KUPQYNPCSA-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 (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
methyl (2R)-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 (2R)-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 135016152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).