(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C14H18O2 — CID 162403243

IUPAC(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCOC1(OC)C2C=CC1[C@@H]1C3C=CC(C3)[C@H]21
InChIInChI=1S/C14H18O2/c1-15-14(16-2)10-5-6-11(14)13-9-4-3-8(7-9)12(10)13/h3-6,8-13H,7H2,1-2H3/t8?,9?,10?,11?,12-,13+
InChIKeyMNIBPEJGXVUZRN-AALLWRQTSA-N
MW218.30 g/mol
LogP2.23
Rot. Bonds2

About (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (PubChem CID 162403243) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.

Molecular Properties

Compound Name(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
PubChem CID162403243
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCOC1(OC)C2C=CC1[C@@H]1C3C=CC(C3)[C@H]21
InChIInChI=1S/C14H18O2/c1-15-14(16-2)10-5-6-11(14)13-9-4-3-8(7-9)12(10)13/h3-6,8-13H,7H2,1-2H3/t8?,9?,10?,11?,12-,13+
InChIKeyMNIBPEJGXVUZRN-AALLWRQTSA-N
XLogP2.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The IUPAC name of (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (CID 162403243) is (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.
What is the SMILES notation for (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The canonical SMILES for (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is COC1(OC)C2C=CC1[C@@H]1C3C=CC(C3)[C@H]21.
What is the InChIKey of (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The InChIKey is MNIBPEJGXVUZRN-AALLWRQTSA-N. The full InChI is InChI=1S/C14H18O2/c1-15-14(16-2)10-5-6-11(14)13-9-4-3-8(7-9)12(10)13/h3-6,8-13H,7H2,1-2H3/t8?,9?,10?,11?,12-,13+.
What are the key properties of (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
(2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene has a molecular weight of 218.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-11,11-dimethoxytetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is sourced from PubChem (CID 162403243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).