(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene

C12H16O — CID 10012452

IUPAC(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCOCCC1=C[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]4[C@H]13
InChIInChI=1S/C12H16O/c1-13-3-2-6-4-7-8-5-9-11(7)12(9)10(6)8/h4,7-12H,2-3,5H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyAOZKDJBVFMRYCE-URIQBSJHSA-N
MW176.26 g/mol
LogP2.09
Rot. Bonds3

About (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene

(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene (PubChem CID 10012452) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene.

Molecular Properties

Compound Name(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene
PubChem CID10012452
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene
SMILESCOCCC1=C[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]4[C@H]13
InChIInChI=1S/C12H16O/c1-13-3-2-6-4-7-8-5-9-11(7)12(9)10(6)8/h4,7-12H,2-3,5H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyAOZKDJBVFMRYCE-URIQBSJHSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The IUPAC name of (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene (CID 10012452) is (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene.
What is the SMILES notation for (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The canonical SMILES for (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene is COCCC1=C[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]4[C@H]13.
What is the InChIKey of (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene?
The InChIKey is AOZKDJBVFMRYCE-URIQBSJHSA-N. The full InChI is InChI=1S/C12H16O/c1-13-3-2-6-4-7-8-5-9-11(7)12(9)10(6)8/h4,7-12H,2-3,5H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene?
(1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene has a molecular weight of 176.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6S,7R)-8-(2-methoxyethyl)tetracyclo[4.3.0.02,4.03,7]non-8-ene is sourced from PubChem (CID 10012452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).