(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine

C12H21NO2S — CID 11334012

IUPAC(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine
SMILESC[C@H]1CO[C@H](C2(C)C=CCC=C2)CS1(N)O
InChIInChI=1S/C12H21NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,14H,3,8-9,13H2,1-2H3/t10-,11-/m0/s1
InChIKeyCFYMQZPHCWOGLC-QWRGUYRKSA-N
MW243.37 g/mol
LogP2.45
Rot. Bonds1

About (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine

(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine (PubChem CID 11334012) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine.

Molecular Properties

Compound Name(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine
PubChem CID11334012
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine
SMILESC[C@H]1CO[C@H](C2(C)C=CCC=C2)CS1(N)O
InChIInChI=1S/C12H21NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,14H,3,8-9,13H2,1-2H3/t10-,11-/m0/s1
InChIKeyCFYMQZPHCWOGLC-QWRGUYRKSA-N
XLogP2.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 139189918
(2R,4R,5S)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11253136
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11333619

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine?
The IUPAC name of (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine (CID 11334012) is (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine.
What is the SMILES notation for (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine?
The canonical SMILES for (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine is C[C@H]1CO[C@H](C2(C)C=CCC=C2)CS1(N)O.
What is the InChIKey of (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine?
The InChIKey is CFYMQZPHCWOGLC-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,14H,3,8-9,13H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine?
(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine has a molecular weight of 243.37 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine is sourced from PubChem (CID 11334012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).