(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol

C11H18O3 — CID 90365468

IUPAC(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
SMILESCC#C[C@H]1O[C@H](CC)[C@@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-4-6-9-11(13)10(12)7(3)8(5-2)14-9/h7-13H,5H2,1-3H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyCDXHTGXSIVYUAK-MVCUBJFGSA-N
MW198.26 g/mol
LogP0.55
Rot. Bonds1

About (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol

(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol (PubChem CID 90365468) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
PubChem CID90365468
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
SMILESCC#C[C@H]1O[C@H](CC)[C@@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-4-6-9-11(13)10(12)7(3)8(5-2)14-9/h7-13H,5H2,1-3H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyCDXHTGXSIVYUAK-MVCUBJFGSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-4-methyl-6-prop-1-ynyloxane-3,5-diol
CID 90365440
(3R,5S)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 142172464
(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 59046301
5-ethyl-4-methyloxolane-2,3-diol
CID 21338247
CID 58870598
CID 58870598
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
CID 118680820
(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
actinium;(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063588
(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol
CID 91130695
(4S,5S)-6-ethyl-4-methyloxane-2,3,5-triol
CID 90429062
(2R,3S,4S,5R,6R)-2-ethyl-4,5,6-trimethyloxan-3-ol
CID 163662834
(3R,6R)-5-amino-2-ethyl-6-methoxy-3-methyloxan-4-ol
CID 163469681

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol (CID 90365468) is (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol is CC#C[C@H]1O[C@H](CC)[C@@H](C)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol?
The InChIKey is CDXHTGXSIVYUAK-MVCUBJFGSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-9-11(13)10(12)7(3)8(5-2)14-9/h7-13H,5H2,1-3H3/t7-,8-,9-,10+,11-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol?
(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol has a molecular weight of 198.26 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol is sourced from PubChem (CID 90365468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).