bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol

C30H60O15S2 — CID 160598864

IUPACbis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
SMILESCC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC1OC(OC(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/2C10H20O5S.C10H20O5/c2*1-10(2,3)16-9-8(14)7(13)6(12)5(4-11)15-9;1-5-6(11)7(12)8(13)9(14-5)15-10(2,3)4/h2*5-9,11-14H,4H2,1-3H3;5-9,11-13H,1-4H3
InChIKeyRDZSHWVXXPTCDG-UHFFFAOYSA-N
MW724.93 g/mol
LogP-1.74
Rot. Bonds5

About bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol

bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol (PubChem CID 160598864) has the molecular formula C30H60O15S2 and a molecular weight of 724.93 g/mol. Its IUPAC name is bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Namebis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
PubChem CID160598864
Molecular FormulaC30H60O15S2
Molecular Weight724.93 g/mol
Exact Mass724.34
IUPAC Namebis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
SMILESCC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC1OC(OC(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/2C10H20O5S.C10H20O5/c2*1-10(2,3)16-9-8(14)7(13)6(12)5(4-11)15-9;1-5-6(11)7(12)8(13)9(14-5)15-10(2,3)4/h2*5-9,11-14H,4H2,1-3H3;5-9,11-13H,1-4H3
InChIKeyRDZSHWVXXPTCDG-UHFFFAOYSA-N
XLogP-1.74
TPSA259.45 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 5-1.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

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Related Compounds

(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol?
The IUPAC name of bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol (CID 160598864) is bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol.
What is the SMILES notation for bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol?
The canonical SMILES for bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol is CC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC(C)(C)SC1OC(CO)C(O)C(O)C1O.CC1OC(OC(C)(C)C)C(O)C(O)C1O.
What is the InChIKey of bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol?
The InChIKey is RDZSHWVXXPTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O5S.C10H20O5/c2*1-10(2,3)16-9-8(14)7(13)6(12)5(4-11)15-9;1-5-6(11)7(12)8(13)9(14-5)15-10(2,3)4/h2*5-9,11-14H,4H2,1-3H3;5-9,11-13H,1-4H3.
What are the key properties of bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol?
bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol has a molecular weight of 724.93 g/mol, XLogP of -1.74, 5 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol);2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol is sourced from PubChem (CID 160598864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).