(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C10H12O2 — CID 14134914

IUPAC(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H12O2/c1-5-8-6-2-3-7(4-6)9(8)10(11)12-5/h2-3,5-9H,4H2,1H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyBQQYWSCMHJRHQG-QKCLAQEOSA-N
MW164.20 g/mol
LogP1.37
Rot. Bonds

About (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 14134914) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID14134914
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C10H12O2/c1-5-8-6-2-3-7(4-6)9(8)10(11)12-5/h2-3,5-9H,4H2,1H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyBQQYWSCMHJRHQG-QKCLAQEOSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 150448346
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
(1R,5R,7S)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 130891457
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038
5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 130122909
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 14134914) is (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is C[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is BQQYWSCMHJRHQG-QKCLAQEOSA-N. The full InChI is InChI=1S/C10H12O2/c1-5-8-6-2-3-7(4-6)9(8)10(11)12-5/h2-3,5-9H,4H2,1H3/t5-,6+,7-,8+,9-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 164.20 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 14134914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).