(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one

C15H22O — CID 163092264

IUPAC(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one
SMILESC[C@@H]1C(=O)C[C@@H]2[C@@]13[C@@H]1[C@H](CC[C@@]23C)C1(C)C
InChIInChI=1S/C15H22O/c1-8-10(16)7-11-14(4)6-5-9-12(13(9,2)3)15(8,11)14/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12-,14+,15-/m1/s1
InChIKeyDBBKOIZBFAOPQO-HWFUVBANSA-N
MW218.34 g/mol
LogP3.28
Rot. Bonds

About (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one

(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one (PubChem CID 163092264) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one.

Molecular Properties

Compound Name(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one
PubChem CID163092264
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one
SMILESC[C@@H]1C(=O)C[C@@H]2[C@@]13[C@@H]1[C@H](CC[C@@]23C)C1(C)C
InChIInChI=1S/C15H22O/c1-8-10(16)7-11-14(4)6-5-9-12(13(9,2)3)15(8,11)14/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12-,14+,15-/m1/s1
InChIKeyDBBKOIZBFAOPQO-HWFUVBANSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one?
The IUPAC name of (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one (CID 163092264) is (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one.
What is the SMILES notation for (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one?
The canonical SMILES for (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one is C[C@@H]1C(=O)C[C@@H]2[C@@]13[C@@H]1[C@H](CC[C@@]23C)C1(C)C.
What is the InChIKey of (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one?
The InChIKey is DBBKOIZBFAOPQO-HWFUVBANSA-N. The full InChI is InChI=1S/C15H22O/c1-8-10(16)7-11-14(4)6-5-9-12(13(9,2)3)15(8,11)14/h8-9,11-12H,5-7H2,1-4H3/t8-,9+,11+,12-,14+,15-/m1/s1.
What are the key properties of (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one?
(1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one has a molecular weight of 218.34 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S,8S,11S)-3,3,7,11-tetramethyltetracyclo[5.4.0.01,8.02,4]undecan-10-one is sourced from PubChem (CID 163092264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).