(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol

C12H24O2 — CID 59226832

IUPAC(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol
SMILESCCC1(CC)OC(O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H24O2/c1-6-12(7-2)10(5)8(3)9(4)11(13)14-12/h8-11,13H,6-7H2,1-5H3/t8-,9-,10+,11?/m1/s1
InChIKeyQSNDOFLXUIOCLQ-NFLHVTIKSA-N
MW200.32 g/mol
LogP2.80
Rot. Bonds2

About (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol

(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol (PubChem CID 59226832) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol
PubChem CID59226832
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol
SMILESCCC1(CC)OC(O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H24O2/c1-6-12(7-2)10(5)8(3)9(4)11(13)14-12/h8-11,13H,6-7H2,1-5H3/t8-,9-,10+,11?/m1/s1
InChIKeyQSNDOFLXUIOCLQ-NFLHVTIKSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol?
The IUPAC name of (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol (CID 59226832) is (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol.
What is the SMILES notation for (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol?
The canonical SMILES for (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol is CCC1(CC)OC(O)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol?
The InChIKey is QSNDOFLXUIOCLQ-NFLHVTIKSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-12(7-2)10(5)8(3)9(4)11(13)14-12/h8-11,13H,6-7H2,1-5H3/t8-,9-,10+,11?/m1/s1.
What are the key properties of (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol?
(3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol has a molecular weight of 200.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6,6-diethyl-3,4,5-trimethyloxan-2-ol is sourced from PubChem (CID 59226832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).