(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol

C14H24O2 — CID 134894440

IUPAC(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10-8-14(15,12(2,3)4)13(16-5)7-6-11(10)9-13/h8,11,15H,6-7,9H2,1-5H3/t11-,13-,14+/m0/s1
InChIKeyNFGDUNCKLHCQQL-FPMFFAJLSA-N
MW224.34 g/mol
LogP2.91
Rot. Bonds1

About (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol

(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134894440) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134894440
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10-8-14(15,12(2,3)4)13(16-5)7-6-11(10)9-13/h8,11,15H,6-7,9H2,1-5H3/t11-,13-,14+/m0/s1
InChIKeyNFGDUNCKLHCQQL-FPMFFAJLSA-N
XLogP2.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol (CID 134894440) is (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol is CO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)(C)C.
What is the InChIKey of (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is NFGDUNCKLHCQQL-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-8-14(15,12(2,3)4)13(16-5)7-6-11(10)9-13/h8,11,15H,6-7,9H2,1-5H3/t11-,13-,14+/m0/s1.
What are the key properties of (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol?
(1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 224.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-tert-butyl-1-methoxy-4-methylbicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134894440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).