(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene

C9H14O — CID 13040725

IUPAC(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene
SMILESCO[C@@H]1C=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O/c1-10-9-5-3-7-2-4-8(9)6-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyFBWPHGBQWVZSKT-IWSPIJDZSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds1

About (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene

(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene (PubChem CID 13040725) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene
PubChem CID13040725
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene
SMILESCO[C@@H]1C=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O/c1-10-9-5-3-7-2-4-8(9)6-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyFBWPHGBQWVZSKT-IWSPIJDZSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347
4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
CID 558067
(1R,4S)-bicyclo[2.2.1]hept-2-ene
CID 638051
bicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
CID 86613232
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
bicyclo[2.2.1]hept-2-ene;carbanide;2-methylpropane;tungsten(2+)
CID 158415038
bicyclo[2.2.2]oct-2-ene
CID 13608
(3S,4S,6R)-3,4,6-trimethoxycyclohexene
CID 102369853
3,4-dimethoxy-6-methylcyclohexene
CID 118201381
bicyclo[2.2.1]hept-2-ene;trichlororhodium
CID 175974959
bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate
CID 162083823
bicyclo[2.2.1]hept-2-ene;2-methylbutane
CID 167695695

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene (CID 13040725) is (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene is CO[C@@H]1C=C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene?
The InChIKey is FBWPHGBQWVZSKT-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H14O/c1-10-9-5-3-7-2-4-8(9)6-7/h3,5,7-9H,2,4,6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene?
(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene has a molecular weight of 138.21 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 13040725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).