(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane

C17H30O4 — CID 12041355

IUPAC(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COC1CCCCO1)O2
InChIInChI=1S/C17H30O4/c1-13-8-9-17(14(2)6-5-11-20-17)21-15(13)12-19-16-7-3-4-10-18-16/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16?,17+/m0/s1
InChIKeyNEWHQFBBKADUJD-ZJKLRVPBSA-N
MW298.42 g/mol
LogP3.49
Rot. Bonds3

About (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane

(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane (PubChem CID 12041355) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane
PubChem CID12041355
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COC1CCCCO1)O2
InChIInChI=1S/C17H30O4/c1-13-8-9-17(14(2)6-5-11-20-17)21-15(13)12-19-16-7-3-4-10-18-16/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16?,17+/m0/s1
InChIKeyNEWHQFBBKADUJD-ZJKLRVPBSA-N
XLogP3.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane (CID 12041355) is (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane is C[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COC1CCCCO1)O2.
What is the InChIKey of (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane?
The InChIKey is NEWHQFBBKADUJD-ZJKLRVPBSA-N. The full InChI is InChI=1S/C17H30O4/c1-13-8-9-17(14(2)6-5-11-20-17)21-15(13)12-19-16-7-3-4-10-18-16/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16?,17+/m0/s1.
What are the key properties of (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane?
(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane has a molecular weight of 298.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 12041355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).