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

C14H24O5S2 — CID 139039629

IUPAC(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol
SMILESOC[C@H]1CSC[C@@H]([C@H](O)[C@@H]2CSCC[C@@H]2O)C12OCCO2
InChIInChI=1S/C14H24O5S2/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/t9-,10+,11-,12-,13+/m0/s1
InChIKeyIKPYQYQNEGHBCV-FPYNETTCSA-N
MW336.48 g/mol
LogP0.18
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

(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol (PubChem CID 139039629) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 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.

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
PubChem CID139039629
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
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
SMILESOC[C@H]1CSC[C@@H]([C@H](O)[C@@H]2CSCC[C@@H]2O)C12OCCO2
InChIInChI=1S/C14H24O5S2/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/t9-,10+,11-,12-,13+/m0/s1
InChIKeyIKPYQYQNEGHBCV-FPYNETTCSA-N
XLogP0.18
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
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 (CID 139039629) is (3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol.
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?
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 is 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?
The InChIKey is IKPYQYQNEGHBCV-FPYNETTCSA-N. The full InChI is InChI=1S/C14H24O5S2/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/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?
(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol has a molecular weight of 336.48 g/mol, XLogP of 0.18, 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 is sourced from PubChem (CID 139039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).