(1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

C9H12O4 — CID 130337782

IUPAC(1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@@H]1[C@@H]2O[C@H]3OC(=O)[C@H](O[C@H]31)[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-/m0/s1
InChIKeyBLURPWMWGHWQOJ-ZUUCLVOTSA-N
MW184.19 g/mol
LogP0.31
Rot. Bonds

About (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one

(1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 130337782) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID130337782
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@@H]1[C@@H]2O[C@H]3OC(=O)[C@H](O[C@H]31)[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-/m0/s1
InChIKeyBLURPWMWGHWQOJ-ZUUCLVOTSA-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 (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one (CID 130337782) is (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is C[C@@H]1[C@@H]2O[C@H]3OC(=O)[C@H](O[C@H]31)[C@H]2C.
What is the InChIKey of (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is BLURPWMWGHWQOJ-ZUUCLVOTSA-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-/m0/s1.
What are the key properties of (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one?
(1S,3S,6R,8S,9R,10S)-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 (1S,3S,6R,8S,9R,10S)-9,10-dimethyl-2,4,7-trioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 130337782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).