(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene

C13H12O — CID 124801071

IUPAC(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene
SMILESCOc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@H]31
InChIInChI=1S/C13H12O/c1-14-7-2-3-8-11(6-7)9-4-5-10-12(8)13(9)10/h2-6,9-10,12-13H,1H3/t9-,10+,12-,13-/m0/s1
InChIKeyJXGLXMDIQUFANU-LFSVMHDDSA-N
MW184.24 g/mol
LogP2.69
Rot. Bonds1

About (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene

(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene (PubChem CID 124801071) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene.

Molecular Properties

Compound Name(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene
PubChem CID124801071
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene
SMILESCOc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@H]31
InChIInChI=1S/C13H12O/c1-14-7-2-3-8-11(6-7)9-4-5-10-12(8)13(9)10/h2-6,9-10,12-13H,1H3/t9-,10+,12-,13-/m0/s1
InChIKeyJXGLXMDIQUFANU-LFSVMHDDSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.69
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 (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene?
The IUPAC name of (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene (CID 124801071) is (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene.
What is the SMILES notation for (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene?
The canonical SMILES for (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene is COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@H]31.
What is the InChIKey of (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene?
The InChIKey is JXGLXMDIQUFANU-LFSVMHDDSA-N. The full InChI is InChI=1S/C13H12O/c1-14-7-2-3-8-11(6-7)9-4-5-10-12(8)13(9)10/h2-6,9-10,12-13H,1H3/t9-,10+,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene?
(2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene has a molecular weight of 184.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7R)-10-methoxytetracyclo[6.4.0.02,4.03,7]dodeca-1(8),5,9,11-tetraene is sourced from PubChem (CID 124801071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).