(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran

C10H15NO3 — CID 10631787

IUPAC(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(C)O[C@@H]1C=C[C@H](N=C=O)[C@@H](C)O1
InChIInChI=1S/C10H15NO3/c1-7(2)13-10-5-4-9(11-6-12)8(3)14-10/h4-5,7-10H,1-3H3/t8-,9+,10+/m1/s1
InChIKeyGUOIKAMHFZFPKD-UTLUCORTSA-N
MW197.23 g/mol
LogP1.42
Rot. Bonds3

About (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran

(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran (PubChem CID 10631787) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran
PubChem CID10631787
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(C)O[C@@H]1C=C[C@H](N=C=O)[C@@H](C)O1
InChIInChI=1S/C10H15NO3/c1-7(2)13-10-5-4-9(11-6-12)8(3)14-10/h4-5,7-10H,1-3H3/t8-,9+,10+/m1/s1
InChIKeyGUOIKAMHFZFPKD-UTLUCORTSA-N
XLogP1.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-carbaldehyde
CID 102505419
[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate
CID 101167955
(3R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-amine
CID 45090953
(2S,6S)-2-(chloromethyl)-6-propan-2-yloxy-3,6-dihydro-2H-pyran
CID 11321441
1-[(2S,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]propan-2-one
CID 11252604
(2R,3R,6S)-6-(1-ethoxyethoxy)-2-[(2S,3R)-3-methyloxiran-2-yl]-3,6-dihydro-2H-pyran-3-ol
CID 11064625
(2S,6R)-2-methyl-6-propan-2-yloxy-2H-pyran-5-one
CID 101353726
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
CID 11174258
(2S)-2-propan-2-yloxy-2H-pyran-5-one
CID 93493317
(2S,3R,5R,6R)-2-methyl-6-propan-2-yloxyoxane-3,5-diol
CID 130917816
(2R,3R,6S)-6-propan-2-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 11316368
(3R,3aR,6R,6aR)-3,6-diisocyanato-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 87154021

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran (CID 10631787) is (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran is CC(C)O[C@@H]1C=C[C@H](N=C=O)[C@@H](C)O1.
What is the InChIKey of (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The InChIKey is GUOIKAMHFZFPKD-UTLUCORTSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(2)13-10-5-4-9(11-6-12)8(3)14-10/h4-5,7-10H,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran has a molecular weight of 197.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 10631787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).