(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

C19H32O10S — CID 46203187

IUPAC(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C19H32O10S/c1-18(2)24-7-9(27-18)12-15(13-17(26-12)29-19(3,4)28-13)30-14-10(21)8(6-20)25-16(23-5)11(14)22/h8-17,20-22H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
InChIKeyRHQSVBAXFQBEDM-XBDCZORHSA-N
MW452.52 g/mol
LogP-0.43
Rot. Bonds5

About (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (PubChem CID 46203187) has the molecular formula C19H32O10S and a molecular weight of 452.52 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
PubChem CID46203187
Molecular FormulaC19H32O10S
Molecular Weight452.52 g/mol
Exact Mass452.17
IUPAC Name(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C19H32O10S/c1-18(2)24-7-9(27-18)12-15(13-17(26-12)29-19(3,4)28-13)30-14-10(21)8(6-20)25-16(23-5)11(14)22/h8-17,20-22H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
InChIKeyRHQSVBAXFQBEDM-XBDCZORHSA-N
XLogP-0.43
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (CID 46203187) is (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The InChIKey is RHQSVBAXFQBEDM-XBDCZORHSA-N. The full InChI is InChI=1S/C19H32O10S/c1-18(2)24-7-9(27-18)12-15(13-17(26-12)29-19(3,4)28-13)30-14-10(21)8(6-20)25-16(23-5)11(14)22/h8-17,20-22H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
(2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol has a molecular weight of 452.52 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl]-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is sourced from PubChem (CID 46203187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).