(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

C9H12O4 — CID 118874572

IUPAC(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESCC1C2O[C@@H]3OC(=O)[C@@H](O[C@H]13)[C@@H]2C
InChIInChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3/t3-,4?,5?,6+,7-,9-/m1/s1
InChIKeyBLURPWMWGHWQOJ-PWFQXOAWSA-N
MW184.19 g/mol
LogP0.31
Rot. Bonds

About (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 118874572) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID118874572
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESCC1C2O[C@@H]3OC(=O)[C@@H](O[C@H]13)[C@@H]2C
InChIInChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3/t3-,4?,5?,6+,7-,9-/m1/s1
InChIKeyBLURPWMWGHWQOJ-PWFQXOAWSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (CID 118874572) is (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is CC1C2O[C@@H]3OC(=O)[C@@H](O[C@H]13)[C@@H]2C.
What is the InChIKey of (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is BLURPWMWGHWQOJ-PWFQXOAWSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-4(2)7-9(12-5)13-8(10)6(3)11-7/h3-7,9H,1-2H3/t3-,4?,5?,6+,7-,9-/m1/s1.
What are the key properties of (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
(3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8R,10R)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 118874572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).