1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol

C13H23NO2 — CID 58797942

IUPAC1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol
SMILES[C-]#[N+][C@@H]1C[C@@H](C)C(C)(C)[C@@H](CC(O)CC)O1
InChIInChI=1S/C13H23NO2/c1-6-10(15)8-11-13(3,4)9(2)7-12(14-5)16-11/h9-12,15H,6-8H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyCVFVITLXBOTZLM-WAAKLRNESA-N
MW225.33 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol

1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol (PubChem CID 58797942) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol.

Molecular Properties

Compound Name1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol
PubChem CID58797942
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol
SMILES[C-]#[N+][C@@H]1C[C@@H](C)C(C)(C)[C@@H](CC(O)CC)O1
InChIInChI=1S/C13H23NO2/c1-6-10(15)8-11-13(3,4)9(2)7-12(14-5)16-11/h9-12,15H,6-8H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyCVFVITLXBOTZLM-WAAKLRNESA-N
XLogP2.84
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol with MolForge

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Related Compounds

(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol
CID 102202843
(2R)-1-[(2R,4S,6S)-4-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-ol
CID 54753822
1-(1,3-dioxan-2-yl)butan-2-ol
CID 130148324
(2S)-1-(4-methylcyclohexyl)butan-2-ol
CID 67556364
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 102443435
pentan-3-ol
CID 11428
(2R)-1-cyclohexylbutan-2-ol
CID 59949714
1-(2-methyloxiran-2-yl)butan-2-ol
CID 12702709
1,1,2-trimethyl-4-(2-methylpropyl)cyclobutane
CID 59045615
2-ethyl-1,1,4-trimethylcyclobutane
CID 91404893
1-(3-ethylcyclohexyl)butan-2-ol
CID 79424228
2-(ethylamino)-1-(3,4,4,5-tetramethylcyclohexyl)pentan-3-one
CID 71154728

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol?
The IUPAC name of 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol (CID 58797942) is 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol.
What is the SMILES notation for 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol?
The canonical SMILES for 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol is [C-]#[N+][C@@H]1C[C@@H](C)C(C)(C)[C@@H](CC(O)CC)O1.
What is the InChIKey of 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol?
The InChIKey is CVFVITLXBOTZLM-WAAKLRNESA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-10(15)8-11-13(3,4)9(2)7-12(14-5)16-11/h9-12,15H,6-8H2,1-4H3/t9-,10?,11-,12+/m1/s1.
What are the key properties of 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol?
1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol has a molecular weight of 225.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,6S)-6-isocyano-3,3,4-trimethyloxan-2-yl]butan-2-ol is sourced from PubChem (CID 58797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).