[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol

C12H22O4S2 — CID 101197358

IUPAC[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol
SMILESCOC(OC)[C@H]1CC2(C[C@@H](CO)O1)SCCCS2
InChIInChI=1S/C12H22O4S2/c1-14-11(15-2)10-7-12(6-9(8-13)16-10)17-4-3-5-18-12/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyZJKDNJKGKAOVGU-VHSXEESVSA-N
MW294.44 g/mol
LogP1.71
Rot. Bonds4

About [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol

[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol (PubChem CID 101197358) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol.

Molecular Properties

Compound Name[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol
PubChem CID101197358
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol
SMILESCOC(OC)[C@H]1CC2(C[C@@H](CO)O1)SCCCS2
InChIInChI=1S/C12H22O4S2/c1-14-11(15-2)10-7-12(6-9(8-13)16-10)17-4-3-5-18-12/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyZJKDNJKGKAOVGU-VHSXEESVSA-N
XLogP1.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2-(1,3-dithian-2-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57186475
2-(2-Methyl-[1,3]dithian-2-ylmethyl)-tetrahydro-pyran-3,4,5-triol
CID 583640
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
1-C-(1,3-dithian-2-yl)-D-glucopyranose
CID 54279519
(3S,5R,6R)-2-ethyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxane-3,4,5-triol
CID 118360426
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10362843
(8R)-8-(hydroxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 10537811
8-Ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 10823613
(2R,3S)-2-(1,3-dithian-2-ylmethyl)oxan-3-ol
CID 11042686
(4R,5R,6R)-4-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-ol
CID 101684971
(4R,5R,6R)-4-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-ol
CID 101684981

Frequently Asked Questions

What is the IUPAC name of [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol?
The IUPAC name of [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol (CID 101197358) is [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol.
What is the SMILES notation for [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol?
The canonical SMILES for [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol is COC(OC)[C@H]1CC2(C[C@@H](CO)O1)SCCCS2.
What is the InChIKey of [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol?
The InChIKey is ZJKDNJKGKAOVGU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-14-11(15-2)10-7-12(6-9(8-13)16-10)17-4-3-5-18-12/h9-11,13H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol?
[(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol has a molecular weight of 294.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10R)-10-(dimethoxymethyl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]methanol is sourced from PubChem (CID 101197358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).