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

C13H22O5S2 — CID 85394462

IUPACmethyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate
SMILESCOC(=O)C(O)C1(OC)CC2(SCCS2)C(C)C(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
InChIKeyJKGDXLKNNHYBGQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.48
Rot. Bonds3

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

methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate (PubChem CID 85394462) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate
PubChem CID85394462
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Namemethyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate
SMILESCOC(=O)C(O)C1(OC)CC2(SCCS2)C(C)C(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
InChIKeyJKGDXLKNNHYBGQ-UHFFFAOYSA-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

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

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Related Compounds

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
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid
CID 170434648
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 10946774

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate (CID 85394462) is methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate is COC(=O)C(O)C1(OC)CC2(SCCS2)C(C)C(C)O1.
What is the InChIKey of methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate?
The InChIKey is JKGDXLKNNHYBGQ-UHFFFAOYSA-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.
What are the key properties of methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate?
methyl 2-hydroxy-2-(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 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate is sourced from PubChem (CID 85394462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).