(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one

C15H23ClO2 — CID 139587693

IUPAC(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one
SMILESCC12CC[C@]3(CC1Cl)C(C)(C)CC(=O)C[C@@]3(C)O2
InChIInChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3/t11?,13?,14-,15+/m1/s1
InChIKeyNDZAVQHKUNPCET-AXVKAWJUSA-N
MW270.80 g/mol
LogP3.70
Rot. Bonds

About (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one

(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one (PubChem CID 139587693) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one
PubChem CID139587693
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one
SMILESCC12CC[C@]3(CC1Cl)C(C)(C)CC(=O)C[C@@]3(C)O2
InChIInChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3/t11?,13?,14-,15+/m1/s1
InChIKeyNDZAVQHKUNPCET-AXVKAWJUSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one?
The IUPAC name of (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one (CID 139587693) is (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one.
What is the SMILES notation for (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one?
The canonical SMILES for (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one is CC12CC[C@]3(CC1Cl)C(C)(C)CC(=O)C[C@@]3(C)O2.
What is the InChIKey of (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one?
The InChIKey is NDZAVQHKUNPCET-AXVKAWJUSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3/t11?,13?,14-,15+/m1/s1.
What are the key properties of (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one?
(1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one has a molecular weight of 270.80 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one is sourced from PubChem (CID 139587693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).