(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol

C13H22O2 — CID 134875213

IUPAC(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)C
InChIInChI=1S/C13H22O2/c1-9(2)13(14)7-10(3)11-5-6-12(13,8-11)15-4/h7,9,11,14H,5-6,8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyQQAMTUAQBDMBJY-RWMBFGLXSA-N
MW210.32 g/mol
LogP2.52
Rot. Bonds2

About (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol

(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134875213) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134875213
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)C
InChIInChI=1S/C13H22O2/c1-9(2)13(14)7-10(3)11-5-6-12(13,8-11)15-4/h7,9,11,14H,5-6,8H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyQQAMTUAQBDMBJY-RWMBFGLXSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol (CID 134875213) is (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol is CO[C@@]12CC[C@@H](C1)C(C)=C[C@@]2(O)C(C)C.
What is the InChIKey of (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is QQAMTUAQBDMBJY-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)13(14)7-10(3)11-5-6-12(13,8-11)15-4/h7,9,11,14H,5-6,8H2,1-4H3/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol?
(1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-methoxy-4-methyl-2-propan-2-ylbicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134875213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).