(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

C9H12O3 — CID 130360918

IUPAC(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OC12
InChIInChI=1S/C9H12O3/c1-3-5(10)4(2)7-9-8(12-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9?/m1/s1
InChIKeyCWPBCBKILODJIO-LIRKDZTNSA-N
MW168.19 g/mol
LogP0.38
Rot. Bonds

About (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (PubChem CID 130360918) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.

Molecular Properties

Compound Name(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
PubChem CID130360918
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OC12
InChIInChI=1S/C9H12O3/c1-3-5(10)4(2)7-9-8(12-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9?/m1/s1
InChIKeyCWPBCBKILODJIO-LIRKDZTNSA-N
XLogP0.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one with MolForge

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Related Compounds

(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
CID 15275074
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102306456
(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one
CID 125484788
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(5R)-5-ethyl-2,4-dimethyloxolan-3-one
CID 59796353
4-hydroxy-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787569

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The IUPAC name of (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (CID 130360918) is (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.
What is the SMILES notation for (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The canonical SMILES for (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is C[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OC12.
What is the InChIKey of (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The InChIKey is CWPBCBKILODJIO-LIRKDZTNSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5(10)4(2)7-9-8(12-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9?/m1/s1.
What are the key properties of (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one has a molecular weight of 168.19 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is sourced from PubChem (CID 130360918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).