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

C13H22O2 — CID 134875320

IUPAC(1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@]12CC[C@H](C=C[C@@]1(O)C(C)(C)C)C2
InChIInChI=1S/C13H22O2/c1-11(2,3)13(14)8-6-10-5-7-12(13,9-10)15-4/h6,8,10,14H,5,7,9H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyDDJXUFKBNWPMJM-KGYLQXTDSA-N
MW210.32 g/mol
LogP2.52
Rot. Bonds1

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

(1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134875320) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134875320
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@]12CC[C@H](C=C[C@@]1(O)C(C)(C)C)C2
InChIInChI=1S/C13H22O2/c1-11(2,3)13(14)8-6-10-5-7-12(13,9-10)15-4/h6,8,10,14H,5,7,9H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyDDJXUFKBNWPMJM-KGYLQXTDSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.52
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-methoxybicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol (CID 134875320) is (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol is CO[C@]12CC[C@H](C=C[C@@]1(O)C(C)(C)C)C2.
What is the InChIKey of (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is DDJXUFKBNWPMJM-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2,3)13(14)8-6-10-5-7-12(13,9-10)15-4/h6,8,10,14H,5,7,9H2,1-4H3/t10-,12+,13-/m1/s1.
What are the key properties of (1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol?
(1S,2R,5S)-2-tert-butyl-1-methoxybicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.52, 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-methoxybicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134875320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).