methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate

C15H22O5S2 — CID 89187367

IUPACmethyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate
SMILESCOC(=O)C[C@@H]1C(O)C2C(=O)OCC2CC1C1SCCCS1
InChIInChI=1S/C15H22O5S2/c1-19-11(16)6-9-10(15-21-3-2-4-22-15)5-8-7-20-14(18)12(8)13(9)17/h8-10,12-13,15,17H,2-7H2,1H3/t8?,9-,10?,12?,13?/m0/s1
InChIKeyVUBUXWVABRCPGZ-LBUIXZGHSA-N
MW346.47 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate

methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate (PubChem CID 89187367) has the molecular formula C15H22O5S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate
PubChem CID89187367
Molecular FormulaC15H22O5S2
Molecular Weight346.47 g/mol
Exact Mass346.09
IUPAC Namemethyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate
SMILESCOC(=O)C[C@@H]1C(O)C2C(=O)OCC2CC1C1SCCCS1
InChIInChI=1S/C15H22O5S2/c1-19-11(16)6-9-10(15-21-3-2-4-22-15)5-8-7-20-14(18)12(8)13(9)17/h8-10,12-13,15,17H,2-7H2,1H3/t8?,9-,10?,12?,13?/m0/s1
InChIKeyVUBUXWVABRCPGZ-LBUIXZGHSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate?
The IUPAC name of methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate (CID 89187367) is methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate is COC(=O)C[C@@H]1C(O)C2C(=O)OCC2CC1C1SCCCS1.
What is the InChIKey of methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate?
The InChIKey is VUBUXWVABRCPGZ-LBUIXZGHSA-N. The full InChI is InChI=1S/C15H22O5S2/c1-19-11(16)6-9-10(15-21-3-2-4-22-15)5-8-7-20-14(18)12(8)13(9)17/h8-10,12-13,15,17H,2-7H2,1H3/t8?,9-,10?,12?,13?/m0/s1.
What are the key properties of methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate?
methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate has a molecular weight of 346.47 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate is sourced from PubChem (CID 89187367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).