methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate

C13H22O5S2 — CID 11088574

IUPACmethyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C13H22O5S2/c1-8-9(2)18-12(17-4,10(14)11(15)16-3)7-13(8)19-5-6-20-13/h8-10,14H,5-7H2,1-4H3/t8-,9+,10+,12+/m0/s1
InChIKeyJKGDXLKNNHYBGQ-BTQIBKBOSA-N
MW322.45 g/mol
LogP1.48
Rot. Bonds3

About methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate

methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate (PubChem CID 11088574) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
PubChem CID11088574
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Namemethyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C13H22O5S2/c1-8-9(2)18-12(17-4,10(14)11(15)16-3)7-13(8)19-5-6-20-13/h8-10,14H,5-7H2,1-4H3/t8-,9+,10+,12+/m0/s1
InChIKeyJKGDXLKNNHYBGQ-BTQIBKBOSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate (CID 11088574) is methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate is COC(=O)[C@@H](O)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The InChIKey is JKGDXLKNNHYBGQ-BTQIBKBOSA-N. The full InChI is InChI=1S/C13H22O5S2/c1-8-9(2)18-12(17-4,10(14)11(15)16-3)7-13(8)19-5-6-20-13/h8-10,14H,5-7H2,1-4H3/t8-,9+,10+,12+/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate has a molecular weight of 322.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 11088574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).