(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene

C12H12O — CID 22216431

IUPAC(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCC2[C@@H]2O[C@H]12
InChIInChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9?,10?,11-,12+
InChIKeyMQADEVFZONLFOS-CAODYFQJSA-N
MW172.23 g/mol
LogP2.43
Rot. Bonds

About (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene

(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene (PubChem CID 22216431) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene.

Molecular Properties

Compound Name(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
PubChem CID22216431
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCC2[C@@H]2O[C@H]12
InChIInChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9?,10?,11-,12+
InChIKeyMQADEVFZONLFOS-CAODYFQJSA-N
XLogP2.43
TPSA12.53 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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,8S,9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene
CID 102239877
(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 13467286
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
(1R,8S)-11-chlorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 130699170
(1R,8R,9R,11R)-10,12-dioxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98543355
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
tricyclo[6.6.0.02,7]tetradeca-2,4,6-trien-11-yne
CID 171447567
1,2,3,4-tetrahydronaphthalene-1,4-diol
CID 14440163
(1S,2R,4S,11R,14S,18R)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,7,9-trien-18-ol
CID 139205920
(2S,4R,7S)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-7-ol
CID 10397277
(2R,4S,7R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-7-ol
CID 130762493

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The IUPAC name of (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene (CID 22216431) is (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene.
What is the SMILES notation for (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The canonical SMILES for (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene is c1ccc2c(c1)C1CCC2[C@@H]2O[C@H]12.
What is the InChIKey of (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
The InChIKey is MQADEVFZONLFOS-CAODYFQJSA-N. The full InChI is InChI=1S/C12H12O/c1-2-4-8-7(3-1)9-5-6-10(8)12-11(9)13-12/h1-4,9-12H,5-6H2/t9?,10?,11-,12+.
What are the key properties of (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene?
(9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene has a molecular weight of 172.23 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-10-oxatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-triene is sourced from PubChem (CID 22216431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).