methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate

C15H26O4S2 — CID 10903774

IUPACmethyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)C(C)(C)[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C15H26O4S2/c1-15(2)11(16)7-10(8-13(17)18-3)19-12(15)9-14-20-5-4-6-21-14/h10-12,14,16H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyHOPLPTHYYIUTKZ-QJPTWQEYSA-N
MW334.50 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate

methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate (PubChem CID 10903774) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
PubChem CID10903774
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)C(C)(C)[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C15H26O4S2/c1-15(2)11(16)7-10(8-13(17)18-3)19-12(15)9-14-20-5-4-6-21-14/h10-12,14,16H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyHOPLPTHYYIUTKZ-QJPTWQEYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11208988
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
Pnrplblnbofhdm-rkdxnwhrsa-
CID 11780802
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfinyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 18752743
2-[2-[2-[2-[2-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633388
2-[2-[2-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]sulfanylpropylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633390
2-[2-[3-[3-[3-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propylsulfanyl]propylsulfanyl]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 20633392
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanyl-2-methylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 22743194
2-[2-[1-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-3-(3-propylsulfanylpropylsulfanyl)propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69748062
2-[4-Hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
CID 141186625
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 142135486

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate (CID 10903774) is methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](O)C(C)(C)[C@@H](CC2SCCCS2)O1.
What is the InChIKey of methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate?
The InChIKey is HOPLPTHYYIUTKZ-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-15(2)11(16)7-10(8-13(17)18-3)19-12(15)9-14-20-5-4-6-21-14/h10-12,14,16H,4-9H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate has a molecular weight of 334.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 10903774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).