2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol

C20H40O9 — CID 159661133

IUPAC2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol
SMILESCC(C)CC1OC(O)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C11H22O4.C9H18O5/c1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-4(2)3-5-6(10)7(11)8(12)9(13)14-5/h6-10,12-14H,5H2,1-4H3;4-13H,3H2,1-2H3
InChIKeyMSUXQYKYXASDMO-UHFFFAOYSA-N
MW424.53 g/mol
LogP-0.88
Rot. Bonds3

About 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol

2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol (PubChem CID 159661133) has the molecular formula C20H40O9 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol
PubChem CID159661133
Molecular FormulaC20H40O9
Molecular Weight424.53 g/mol
Exact Mass424.27
IUPAC Name2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol
SMILESCC(C)CC1OC(O)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C11H22O4.C9H18O5/c1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-4(2)3-5-6(10)7(11)8(12)9(13)14-5/h6-10,12-14H,5H2,1-4H3;4-13H,3H2,1-2H3
InChIKeyMSUXQYKYXASDMO-UHFFFAOYSA-N
XLogP-0.88
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol 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

(3S,4R,5R,6S)-2-tert-butyl-6-ethyloxane-3,4,5-triol
CID 70862657
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
2-tert-butyl-6-(fluoromethyl)oxane-3,4,5-triol
CID 20758632
(2R,3S,4S,5S,6R)-6-(2,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 97302383
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol?
The IUPAC name of 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol (CID 159661133) is 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol is CC(C)CC1OC(O)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.
What is the InChIKey of 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol?
The InChIKey is MSUXQYKYXASDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C9H18O5/c1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-4(2)3-5-6(10)7(11)8(12)9(13)14-5/h6-10,12-14H,5H2,1-4H3;4-13H,3H2,1-2H3.
What are the key properties of 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol?
2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol has a molecular weight of 424.53 g/mol, XLogP of -0.88, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 159661133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).