(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol

C18H30O10S — CID 91294190

IUPAC(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3OC(CO)[C@@H](O)C(O)C3O)O[C@@H]2O1
InChIInChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-11(22)10(21)9(20)7(5-19)24-16/h7-16,19-22H,5-6H2,1-4H3/t7?,8?,9-,10?,11?,12+,13?,14?,15-,16+/m1/s1
InChIKeyCCGYLXGSTVNGDG-BDZKWMFTSA-N
MW438.50 g/mol
LogP-1.08
Rot. Bonds4

About (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol

(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol (PubChem CID 91294190) has the molecular formula C18H30O10S and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol
PubChem CID91294190
Molecular FormulaC18H30O10S
Molecular Weight438.50 g/mol
Exact Mass438.16
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3OC(CO)[C@@H](O)C(O)C3O)O[C@@H]2O1
InChIInChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-11(22)10(21)9(20)7(5-19)24-16/h7-16,19-22H,5-6H2,1-4H3/t7?,8?,9-,10?,11?,12+,13?,14?,15-,16+/m1/s1
InChIKeyCCGYLXGSTVNGDG-BDZKWMFTSA-N
XLogP-1.08
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Octyl 4-O-Beta-D-Allopyranosyl-1-Thio-Beta-D-Altropyranoside
CID 86290234
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288481
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol
CID 44592160
5-thio-Ido(b1-3)[Ido(b1-6)]b-Ido1Me
CID 71720257
(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-2,3,5-triol
CID 118724531
Decyl-beta-D-1-thiomaltopyranoside
CID 10345813
Undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
CID 11504459
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol (CID 91294190) is (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CS[C@@H]3OC(CO)[C@@H](O)C(O)C3O)O[C@@H]2O1.
What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol?
The InChIKey is CCGYLXGSTVNGDG-BDZKWMFTSA-N. The full InChI is InChI=1S/C18H30O10S/c1-17(2)25-12-8(23-15-14(13(12)26-17)27-18(3,4)28-15)6-29-16-11(22)10(21)9(20)7(5-19)24-16/h7-16,19-22H,5-6H2,1-4H3/t7?,8?,9-,10?,11?,12+,13?,14?,15-,16+/m1/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol?
(3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol has a molecular weight of 438.50 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(hydroxymethyl)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 91294190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).