12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one

C14H22O3 — CID 14543516

IUPAC12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
SMILESCC1(CO)CC2C(=O)CCC3OC3(C)CCC21
InChIInChI=1S/C14H22O3/c1-13(8-15)7-9-10(13)5-6-14(2)12(17-14)4-3-11(9)16/h9-10,12,15H,3-8H2,1-2H3
InChIKeyFLHNRBXOAWHGSA-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds1

About 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one

12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one (PubChem CID 14543516) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one.

Molecular Properties

Compound Name12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
PubChem CID14543516
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
SMILESCC1(CO)CC2C(=O)CCC3OC3(C)CCC21
InChIInChI=1S/C14H22O3/c1-13(8-15)7-9-10(13)5-6-14(2)12(17-14)4-3-11(9)16/h9-10,12,15H,3-8H2,1-2H3
InChIKeyFLHNRBXOAWHGSA-UHFFFAOYSA-N
XLogP1.92
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
CID 146116244
(1R,4S,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 162901163
(1R,4R,6S,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 102056661
(1R,4R,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 14606998
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
CID 162931128
(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene
CID 14606994
(1S,10R)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
CID 129316957
(1S,4R,6R,9E,11S)-10-(hydroxymethyl)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 163009537
(1R,5R,9R,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929007
(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929008
(1R,3R,5S,6S,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
CID 102588799
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
CID 10847309

Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one?
The IUPAC name of 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one (CID 14543516) is 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one.
What is the SMILES notation for 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one?
The canonical SMILES for 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one is CC1(CO)CC2C(=O)CCC3OC3(C)CCC21.
What is the InChIKey of 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one?
The InChIKey is FLHNRBXOAWHGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(8-15)7-9-10(13)5-6-14(2)12(17-14)4-3-11(9)16/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one?
12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one has a molecular weight of 238.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one is sourced from PubChem (CID 14543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).