(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one

C11H16O — CID 130918583

IUPAC(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C11H16O/c1-6-4-9-7-2-3-8(5-7)10(9)11(6)12/h6-10H,2-5H2,1H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyWQQOJYNURMTIRJ-CVPUBMOQSA-N
MW164.25 g/mol
LogP2.26
Rot. Bonds

About (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one

(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one (PubChem CID 130918583) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
PubChem CID130918583
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C11H16O/c1-6-4-9-7-2-3-8(5-7)10(9)11(6)12/h6-10H,2-5H2,1H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyWQQOJYNURMTIRJ-CVPUBMOQSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
CID 11869761
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one
CID 101047440
(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
CID 15638504

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one (CID 130918583) is (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one is C[C@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is WQQOJYNURMTIRJ-CVPUBMOQSA-N. The full InChI is InChI=1S/C11H16O/c1-6-4-9-7-2-3-8(5-7)10(9)11(6)12/h6-10H,2-5H2,1H3/t6-,7+,8-,9-,10+/m0/s1.
What are the key properties of (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one?
(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 164.25 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 130918583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).