(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one

C11H18O3 — CID 10997977

IUPAC(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
SMILESC[C@H]1CCC[C@@]2(CC(=O)C[C@H](C)O2)O1
InChIInChI=1S/C11H18O3/c1-8-4-3-5-11(13-8)7-10(12)6-9(2)14-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyHQTYDMIRXXHQMN-ATZCPNFKSA-N
MW198.26 g/mol
LogP2.04
Rot. Bonds

About (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one

(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one (PubChem CID 10997977) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
PubChem CID10997977
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
SMILESC[C@H]1CCC[C@@]2(CC(=O)C[C@H](C)O2)O1
InChIInChI=1S/C11H18O3/c1-8-4-3-5-11(13-8)7-10(12)6-9(2)14-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyHQTYDMIRXXHQMN-ATZCPNFKSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6S,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 11820501
(4S,6R,8R,10S)-4,10-dimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254043
(4R,6S,8S,10S)-4,10-dimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-one
CID 102119415
(6S,8R,10S)-10-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254042
(2S,3R,5S,9R)-2,3,9-trimethyl-1,10-dioxaspiro[4.5]decane
CID 10845202
(2S,6R,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecane
CID 10888892
(2S,4S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11769525
(3S,5R,7R,10S)-3,10-dimethyl-4,11,12,13-tetraoxadispiro[4.1.47.25]tridecane
CID 11637098
(5R)-4-methoxy-7-methyl-6-oxa-1-azaspiro[4.5]decan-2-one
CID 149102499
(2R,5R,7R)-7-ethyl-2-methyl-1,6-dioxaspiro[4.5]decane
CID 13364433
(2S,5R,6R,8S)-5-bromo-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 10332947
(4S,5R,7S)-4,7-dimethyl-6-oxaspiro[4.5]decane
CID 102399716

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one (CID 10997977) is (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one is C[C@H]1CCC[C@@]2(CC(=O)C[C@H](C)O2)O1.
What is the InChIKey of (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The InChIKey is HQTYDMIRXXHQMN-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-4-3-5-11(13-8)7-10(12)6-9(2)14-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m0/s1.
What are the key properties of (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 10997977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).