(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol

C13H24O4S2 — CID 10902925

IUPAC(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@H](O)[C@@H]1CSCC[C@H]1O
InChIInChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyFHQGVTUMHDGTMD-NZEXEKPDSA-N
MW308.47 g/mol
LogP1.20
Rot. Bonds5

About (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol

(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol (PubChem CID 10902925) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
PubChem CID10902925
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Name(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
SMILESCOCO[C@@H]1CCSC[C@@H]1[C@H](O)[C@@H]1CSCC[C@H]1O
InChIInChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyFHQGVTUMHDGTMD-NZEXEKPDSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
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

(1R,2R)-1-(1,3-dithian-2-yl)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 13892494
(1S,2R)-1-(1,3-dithian-2-yl)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 13892495
(3R,4S)-3-{(R)-Hydroxy-[(6S,10R)-10-hydroxymethyl-1,4-dioxa-8-thiaspiro[4.5]dec-6-yl]methyl}-tetrahydro-2H-thiopyran-4-ol
CID 139039628
(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
(3S,13R)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
CID 57980415
(3S,13R,16R,17R,18S,19R)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
CID 57980420
5-[[(3S,13R)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione
CID 57980438
(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
CID 70949004
(3R,13S,16S,17S,18R,19S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
CID 70949018
5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione
CID 89127827
(3S,4R)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
CID 10859815
(4S,4aR,8aR)-4-[(3S,4R)-4-(methoxymethoxy)thian-3-yl]-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxin-2-one
CID 10860612

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The IUPAC name of (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol (CID 10902925) is (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol.
What is the SMILES notation for (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The canonical SMILES for (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol is COCO[C@@H]1CCSC[C@@H]1[C@H](O)[C@@H]1CSCC[C@H]1O.
What is the InChIKey of (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
The InChIKey is FHQGVTUMHDGTMD-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-16-8-17-12-3-5-19-7-10(12)13(15)9-6-18-4-2-11(9)14/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol?
(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol has a molecular weight of 308.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol is sourced from PubChem (CID 10902925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).