(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one

C15H24O — CID 10353423

IUPAC(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one
SMILESC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H](C)[C@@]13CC2(C)C
InChIInChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15+/m0/s1
InChIKeyKHINYKJYBNWSSP-IAGXKZSMSA-N
MW220.36 g/mol
LogP3.67
Rot. Bonds

About (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one

(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one (PubChem CID 10353423) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one
PubChem CID10353423
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one
SMILESC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H](C)[C@@]13CC2(C)C
InChIInChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15+/m0/s1
InChIKeyKHINYKJYBNWSSP-IAGXKZSMSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one?
The IUPAC name of (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one (CID 10353423) is (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one.
What is the SMILES notation for (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one?
The canonical SMILES for (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one is C[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H](C)[C@@]13CC2(C)C.
What is the InChIKey of (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one?
The InChIKey is KHINYKJYBNWSSP-IAGXKZSMSA-N. The full InChI is InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15+/m0/s1.
What are the key properties of (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one?
(1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one has a molecular weight of 220.36 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,9S)-2,9,11,11-tetramethyltricyclo[4.3.2.01,5]undecan-3-one is sourced from PubChem (CID 10353423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).