(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one

C9H14O3 — CID 130754319

IUPAC(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one
SMILESC[C@@H]1CC(=O)C[C@]2(CCCO2)O1
InChIInChI=1S/C9H14O3/c1-7-5-8(10)6-9(12-7)3-2-4-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyQOJQFMYVPWCJTJ-APPZFPTMSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one

(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one (PubChem CID 130754319) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one.

Molecular Properties

Compound Name(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one
PubChem CID130754319
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one
SMILESC[C@@H]1CC(=O)C[C@]2(CCCO2)O1
InChIInChI=1S/C9H14O3/c1-7-5-8(10)6-9(12-7)3-2-4-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyQOJQFMYVPWCJTJ-APPZFPTMSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-Dioxaspiro[4.5]decan-9-one
CID 11051896
(2R,6S,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
CID 10081909
(2S,6R,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 11820499
(2R,6R,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 11820500
(2R,6S,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 11820501
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10997977
1-(6-Methoxyoxan-2-yl)butan-2-one
CID 23514766
2-Ethyl-6-methoxyoxan-4-one
CID 130028284
1-Methoxy-8-oxabicyclo[3.2.1]octan-3-one
CID 142660788
(2R,6R,8R)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
CID 10242293
(2R,6S,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-10-one
CID 10242294

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one?
The IUPAC name of (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one (CID 130754319) is (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one.
What is the SMILES notation for (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one?
The canonical SMILES for (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one is C[C@@H]1CC(=O)C[C@]2(CCCO2)O1.
What is the InChIKey of (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one?
The InChIKey is QOJQFMYVPWCJTJ-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-5-8(10)6-9(12-7)3-2-4-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one?
(5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-methyl-1,6-dioxaspiro[4.5]decan-9-one is sourced from PubChem (CID 130754319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).