(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene

C11H12O2 — CID 162407196

IUPAC(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene
SMILESC1=CC2CC1[C@H]1O[C@H]3C=C[C@H]3O[C@@H]21
InChIInChI=1S/C11H12O2/c1-2-7-5-6(1)10-11(7)13-9-4-3-8(9)12-10/h1-4,6-11H,5H2/t6?,7?,8-,9+,10+,11-
InChIKeyRYSJKBBCHFHBRG-QSRWHQBBSA-N
MW176.22 g/mol
LogP1.28
Rot. Bonds

About (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene

(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene (PubChem CID 162407196) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene.

Molecular Properties

Compound Name(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene
PubChem CID162407196
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene
SMILESC1=CC2CC1[C@H]1O[C@H]3C=C[C@H]3O[C@@H]21
InChIInChI=1S/C11H12O2/c1-2-7-5-6(1)10-11(7)13-9-4-3-8(9)12-10/h1-4,6-11H,5H2/t6?,7?,8-,9+,10+,11-
InChIKeyRYSJKBBCHFHBRG-QSRWHQBBSA-N
XLogP1.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene with MolForge

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Related Compounds

(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
CID 14017883
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
heptacyclo[17.2.1.15,8.112,15.02,18.04,9.011,16]tetracosa-6,13,20-triene
CID 22949633
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 3034346
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 10464494
(1R,4S,5R,6R)-5,6-dichlorobicyclo[2.2.1]hept-2-ene
CID 23270288
pentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
CID 23448609
(3-phosphanyl-2-bicyclo[2.2.1]hept-5-enyl)phosphane
CID 87092959

Frequently Asked Questions

What is the IUPAC name of (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene?
The IUPAC name of (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene (CID 162407196) is (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene.
What is the SMILES notation for (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene?
The canonical SMILES for (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene is C1=CC2CC1[C@H]1O[C@H]3C=C[C@H]3O[C@@H]21.
What is the InChIKey of (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene?
The InChIKey is RYSJKBBCHFHBRG-QSRWHQBBSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-7-5-6(1)10-11(7)13-9-4-3-8(9)12-10/h1-4,6-11H,5H2/t6?,7?,8-,9+,10+,11-.
What are the key properties of (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene?
(2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene has a molecular weight of 176.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7S,9R)-3,8-dioxatetracyclo[8.2.1.02,9.04,7]trideca-5,11-diene is sourced from PubChem (CID 162407196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).