(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C15H22O6 — CID 933014

IUPAC(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(=O)[C@@]1(C)C[C@@]2(C[C@H](COCC(C)C)OC2=O)C(=O)O1
InChIInChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3/t11-,14-,15-/m1/s1
InChIKeyNYCRPINFKBTAEY-KCPJHIHWSA-N
MW298.33 g/mol
LogP1.26
Rot. Bonds5

About (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 933014) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID933014
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(=O)[C@@]1(C)C[C@@]2(C[C@H](COCC(C)C)OC2=O)C(=O)O1
InChIInChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3/t11-,14-,15-/m1/s1
InChIKeyNYCRPINFKBTAEY-KCPJHIHWSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,5S,9S)-6-hydroxy-9-methyl-3-(2-methylpropoxymethyl)-2-oxaspiro[4.5]dec-6-ene-1,8-dione
CID 42564305
3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3145187
(3S,5R,8S)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 7140391
(3R,5S,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 42562462
(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 7140392
3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2868971
3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 71401739
(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
CID 135881537
3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13424781
5-(hydroxymethyl)-3,3-dimethyloxolan-2-one
CID 574735
5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one
CID 163139752
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 933014) is (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC(=O)[C@@]1(C)C[C@@]2(C[C@H](COCC(C)C)OC2=O)C(=O)O1.
What is the InChIKey of (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is NYCRPINFKBTAEY-KCPJHIHWSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3/t11-,14-,15-/m1/s1.
What are the key properties of (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 298.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 933014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).