(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine

C43H87NO3S — CID 159969975

IUPAC(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine
SMILESCC(C)[C@@H]1CCC[C@@H](C(C)C)O1.CC(C)[C@@H]1CCC[C@H](C(C)C)O1.CC(C)[C@@H]1CSC[C@@H](C(C)C)N1.CC(C)[C@H]1CCC[C@H](C(C)C)O1
InChIInChI=1S/3C11H22O.C10H21NS/c3*1-8(2)10-6-5-7-11(12-10)9(3)4;1-7(2)9-5-12-6-10(11-9)8(3)4/h3*8-11H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3/t10-,11+;2*10-,11-;9-,10-/m.100/s1
InChIKeyOEKOXJHEQKQGRR-CDPWCAAJSA-N
MW698.24 g/mol
LogP12.08
Rot. Bonds8

About (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine

(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine (PubChem CID 159969975) has the molecular formula C43H87NO3S and a molecular weight of 698.24 g/mol. Its IUPAC name is (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine
PubChem CID159969975
Molecular FormulaC43H87NO3S
Molecular Weight698.24 g/mol
Exact Mass697.64
IUPAC Name(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine
SMILESCC(C)[C@@H]1CCC[C@@H](C(C)C)O1.CC(C)[C@@H]1CCC[C@H](C(C)C)O1.CC(C)[C@@H]1CSC[C@@H](C(C)C)N1.CC(C)[C@H]1CCC[C@H](C(C)C)O1
InChIInChI=1S/3C11H22O.C10H21NS/c3*1-8(2)10-6-5-7-11(12-10)9(3)4;1-7(2)9-5-12-6-10(11-9)8(3)4/h3*8-11H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3/t10-,11+;2*10-,11-;9-,10-/m.100/s1
InChIKeyOEKOXJHEQKQGRR-CDPWCAAJSA-N
XLogP12.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.24
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine?
The IUPAC name of (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine (CID 159969975) is (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine.
What is the SMILES notation for (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine?
The canonical SMILES for (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine is CC(C)[C@@H]1CCC[C@@H](C(C)C)O1.CC(C)[C@@H]1CCC[C@H](C(C)C)O1.CC(C)[C@@H]1CSC[C@@H](C(C)C)N1.CC(C)[C@H]1CCC[C@H](C(C)C)O1.
What is the InChIKey of (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine?
The InChIKey is OEKOXJHEQKQGRR-CDPWCAAJSA-N. The full InChI is InChI=1S/3C11H22O.C10H21NS/c3*1-8(2)10-6-5-7-11(12-10)9(3)4;1-7(2)9-5-12-6-10(11-9)8(3)4/h3*8-11H,5-7H2,1-4H3;7-11H,5-6H2,1-4H3/t10-,11+;2*10-,11-;9-,10-/m.100/s1.
What are the key properties of (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine?
(2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine has a molecular weight of 698.24 g/mol, XLogP of 12.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-di(propan-2-yl)oxane;(2S,6S)-2,6-di(propan-2-yl)oxane;(2R,6R)-2,6-di(propan-2-yl)oxane;(3R,5R)-3,5-di(propan-2-yl)thiomorpholine is sourced from PubChem (CID 159969975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).