(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol

C8H16O4 — CID 90429062

IUPAC(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol
SMILESCCC1OC(O)C(O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C8H16O4/c1-3-5-6(9)4(2)7(10)8(11)12-5/h4-11H,3H2,1-2H3/t4-,5?,6-,7?,8?/m0/s1
InChIKeyHQFADQRQPNQGJY-IUIUHRLSSA-N
MW176.21 g/mol
LogP-0.53
Rot. Bonds1

About (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol

(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol (PubChem CID 90429062) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol.

Molecular Properties

Compound Name(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol
PubChem CID90429062
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol
SMILESCCC1OC(O)C(O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C8H16O4/c1-3-5-6(9)4(2)7(10)8(11)12-5/h4-11H,3H2,1-2H3/t4-,5?,6-,7?,8?/m0/s1
InChIKeyHQFADQRQPNQGJY-IUIUHRLSSA-N
XLogP-0.53
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4-methyloxolane-2,3-diol
CID 21338247
(2S,3R,5S)-6-(hydroxymethyl)-4-methyloxane-2,3,5-triol
CID 148775123
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(2R,3S,4S,5R,6R)-2-ethyl-4,5,6-trimethyloxan-3-ol
CID 163662834
(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866
(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol?
The IUPAC name of (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol (CID 90429062) is (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol.
What is the SMILES notation for (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol?
The canonical SMILES for (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol is CCC1OC(O)C(O)[C@@H](C)[C@@H]1O.
What is the InChIKey of (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol?
The InChIKey is HQFADQRQPNQGJY-IUIUHRLSSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-5-6(9)4(2)7(10)8(11)12-5/h4-11H,3H2,1-2H3/t4-,5?,6-,7?,8?/m0/s1.
What are the key properties of (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol?
(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol has a molecular weight of 176.21 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol is sourced from PubChem (CID 90429062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).