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

C8H16O4 — CID 130443542

IUPAC(2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol
SMILESCCC1(C)C[C@H](O)[C@H](O)[C@H](O)O1
InChIInChI=1S/C8H16O4/c1-3-8(2)4-5(9)6(10)7(11)12-8/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8?/m0/s1
InChIKeyDIBARMJMGMNZEN-QBARFFCXSA-N
MW176.21 g/mol
LogP-0.38
Rot. Bonds1

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

(2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol (PubChem CID 130443542) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol
PubChem CID130443542
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol
SMILESCCC1(C)C[C@H](O)[C@H](O)[C@H](O)O1
InChIInChI=1S/C8H16O4/c1-3-8(2)4-5(9)6(10)7(11)12-8/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8?/m0/s1
InChIKeyDIBARMJMGMNZEN-QBARFFCXSA-N
XLogP-0.38
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 ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol?
The IUPAC name of (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol (CID 130443542) is (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol.
What is the SMILES notation for (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol?
The canonical SMILES for (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol is CCC1(C)C[C@H](O)[C@H](O)[C@H](O)O1.
What is the InChIKey of (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol?
The InChIKey is DIBARMJMGMNZEN-QBARFFCXSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-8(2)4-5(9)6(10)7(11)12-8/h5-7,9-11H,3-4H2,1-2H3/t5-,6-,7+,8?/m0/s1.
What are the key properties of (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol?
(2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol has a molecular weight of 176.21 g/mol, XLogP of -0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-6-ethyl-6-methyloxane-2,3,4-triol is sourced from PubChem (CID 130443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).