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

C12H20O5S2 — CID 10946774

IUPACmethyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@]1(O)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C12H20O5S2/c1-7-8(2)17-11(15,9(13)10(14)16-3)6-12(7)18-4-5-19-12/h7-9,13,15H,4-6H2,1-3H3/t7-,8+,9+,11+/m0/s1
InChIKeyZCQJEJVNGXGOTA-YSSBGUOXSA-N
MW308.42 g/mol
LogP0.83
Rot. Bonds2

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

methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate (PubChem CID 10946774) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-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-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
PubChem CID10946774
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Namemethyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@]1(O)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C12H20O5S2/c1-7-8(2)17-11(15,9(13)10(14)16-3)6-12(7)18-4-5-19-12/h7-9,13,15H,4-6H2,1-3H3/t7-,8+,9+,11+/m0/s1
InChIKeyZCQJEJVNGXGOTA-YSSBGUOXSA-N
XLogP0.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11023182
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 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate
CID 85394462
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
methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
Methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888801
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-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-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate (CID 10946774) is methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-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-hydroxy-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-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate is COC(=O)[C@@H](O)[C@@]1(O)CC2(SCCS2)[C@@H](C)[C@@H](C)O1.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The InChIKey is ZCQJEJVNGXGOTA-YSSBGUOXSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-7-8(2)17-11(15,9(13)10(14)16-3)6-12(7)18-4-5-19-12/h7-9,13,15H,4-6H2,1-3H3/t7-,8+,9+,11+/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate has a molecular weight of 308.42 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 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-hydroxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 10946774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).