(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one

C13H20O3 — CID 11991870

IUPAC(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C)C1=O)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C13H20O3/c1-8-6-13(7-12(4,5)11(8)14)15-9(2)10(3)16-13/h6,9-10H,7H2,1-5H3/t9-,10-/m1/s1
InChIKeyNHQDIPMMOAKZBJ-NXEZZACHSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds

About (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one

(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one (PubChem CID 11991870) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
PubChem CID11991870
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C)C1=O)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C13H20O3/c1-8-6-13(7-12(4,5)11(8)14)15-9(2)10(3)16-13/h6,9-10H,7H2,1-5H3/t9-,10-/m1/s1
InChIKeyNHQDIPMMOAKZBJ-NXEZZACHSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The IUPAC name of (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one (CID 11991870) is (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one is CC1=CC2(CC(C)(C)C1=O)O[C@H](C)[C@@H](C)O2.
What is the InChIKey of (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The InChIKey is NHQDIPMMOAKZBJ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-13(7-12(4,5)11(8)14)15-9(2)10(3)16-13/h6,9-10H,7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one?
(2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 11991870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).