(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate

C14H26O6S2 — CID 139039628

IUPAC(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate
SMILESO.OC[C@H]1CSC[C@@H]([C@H](O)[C@@H]2CSCC[C@@H]2O)C12OCCO2
InChIInChI=1S/C14H24O5S2.H2O/c15-5-9-6-21-8-11(14(9)18-2-3-19-14)13(17)10-7-20-4-1-12(10)16;/h9-13,15-17H,1-8H2;1H2/t9-,10+,11-,12-,13+;/m0./s1
InChIKeyDPQXXUNZRIGOKF-UDMAHGJOSA-N
MW354.49 g/mol
LogP-0.65
Rot. Bonds3

About (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate

(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate (PubChem CID 139039628) has the molecular formula C14H26O6S2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate.

Molecular Properties

Compound Name(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate
PubChem CID139039628
Molecular FormulaC14H26O6S2
Molecular Weight354.49 g/mol
Exact Mass354.12
IUPAC Name(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate
SMILESO.OC[C@H]1CSC[C@@H]([C@H](O)[C@@H]2CSCC[C@@H]2O)C12OCCO2
InChIInChI=1S/C14H24O5S2.H2O/c15-5-9-6-21-8-11(14(9)18-2-3-19-14)13(17)10-7-20-4-1-12(10)16;/h9-13,15-17H,1-8H2;1H2/t9-,10+,11-,12-,13+;/m0./s1
InChIKeyDPQXXUNZRIGOKF-UDMAHGJOSA-N
XLogP-0.65
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate?
The IUPAC name of (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate (CID 139039628) is (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate.
What is the SMILES notation for (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate?
The canonical SMILES for (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate is O.OC[C@H]1CSC[C@@H]([C@H](O)[C@@H]2CSCC[C@@H]2O)C12OCCO2.
What is the InChIKey of (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate?
The InChIKey is DPQXXUNZRIGOKF-UDMAHGJOSA-N. The full InChI is InChI=1S/C14H24O5S2.H2O/c15-5-9-6-21-8-11(14(9)18-2-3-19-14)13(17)10-7-20-4-1-12(10)16;/h9-13,15-17H,1-8H2;1H2/t9-,10+,11-,12-,13+;/m0./s1.
What are the key properties of (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate?
(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate has a molecular weight of 354.49 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol;hydrate is sourced from PubChem (CID 139039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).