(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene

C12H12O — CID 155929914

IUPAC(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene
SMILESC1=C[C@H]2C3OC4[C@@H]1C2C1[C@@H]3C=C[C@@H]41
InChIInChI=1S/C12H12O/c1-2-6-9-5(1)11-7-3-4-8(10(7)9)12(6)13-11/h1-12H/t5-,6+,7+,8-,9?,10?,11?,12?
InChIKeyCSVAOVGRZXUFTA-SVKZSNMSSA-N
MW172.23 g/mol
LogP1.62
Rot. Bonds

About (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene

(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene (PubChem CID 155929914) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene.

Molecular Properties

Compound Name(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene
PubChem CID155929914
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene
SMILESC1=C[C@H]2C3OC4[C@@H]1C2C1[C@@H]3C=C[C@@H]41
InChIInChI=1S/C12H12O/c1-2-6-9-5(1)11-7-3-4-8(10(7)9)12(6)13-11/h1-12H/t5-,6+,7+,8-,9?,10?,11?,12?
InChIKeyCSVAOVGRZXUFTA-SVKZSNMSSA-N
XLogP1.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene with MolForge

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Related Compounds

1b,2,5,5a,6,6a-Hexahydro-1ah-2,5-methanoindeno[1,2-b]oxirene
CID 262666
(2R,7S)-11-prop-2-enoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
CID 155929166
(1R,2R,3S,5R,7S,8S)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 21679147
(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 101397990
(1R,2S,3R,5S,7R,8S)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 12405364
5-Ethoxy-6-ethylbicyclo[2.2.1]hept-2-ene
CID 22336658
3-Oxatricyclo[5.2.1.02,6]dec-8-ene
CID 23555988
Spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxolane]
CID 23555997
5-Ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene
CID 59748040
Spiro[2-oxabicyclo[2.2.1]heptane-6,5'-bicyclo[2.2.1]hept-2-ene]
CID 69885752
(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
CID 10466414
(1S,4S,7R,8S,9R)-3-oxatetracyclo[5.4.0.02,9.04,8]undec-10-ene
CID 21680675

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene?
The IUPAC name of (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene (CID 155929914) is (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene.
What is the SMILES notation for (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene?
The canonical SMILES for (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene is C1=C[C@H]2C3OC4[C@@H]1C2C1[C@@H]3C=C[C@@H]41.
What is the InChIKey of (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene?
The InChIKey is CSVAOVGRZXUFTA-SVKZSNMSSA-N. The full InChI is InChI=1S/C12H12O/c1-2-6-9-5(1)11-7-3-4-8(10(7)9)12(6)13-11/h1-12H/t5-,6+,7+,8-,9?,10?,11?,12?.
What are the key properties of (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene?
(1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene has a molecular weight of 172.23 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,11R)-9-oxapentacyclo[6.5.0.02,11.03,7.04,10]trideca-5,12-diene is sourced from PubChem (CID 155929914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).