(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene

C12H20O4 — CID 14566980

IUPAC(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESCOC[C@@H]1OC2(CCC=C2C)O[C@H]1COC
InChIInChI=1S/C12H20O4/c1-9-5-4-6-12(9)15-10(7-13-2)11(16-12)8-14-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyKDSPXQRDCZFNIS-QWRGUYRKSA-N
MW228.29 g/mol
LogP1.50
Rot. Bonds4

About (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene

(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene (PubChem CID 14566980) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
PubChem CID14566980
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene
SMILESCOC[C@@H]1OC2(CCC=C2C)O[C@H]1COC
InChIInChI=1S/C12H20O4/c1-9-5-4-6-12(9)15-10(7-13-2)11(16-12)8-14-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyKDSPXQRDCZFNIS-QWRGUYRKSA-N
XLogP1.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene with MolForge

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Related Compounds

Geranial propylene glycol acetal
CID 5338463
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-4-methyl-
CID 61519
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4,5-dimethyl-
CID 5980986
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4,5-dimethyl-1,3-dioxolane
CID 5356479
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 134967156
2-(2,6-Dimethylhepta-1,5-dien-1-yl)-4,5-dimethyl-1,3-dioxolane
CID 97918
Neral propylene glycol acetal
CID 71587623
2-Methyl-2-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)-1,3-dioxolane
CID 10039620
(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 11790160
9-Methyl-1,4-dioxaspiro[4.4]non-8-ene
CID 12454209
8-Methyl-1,4-dioxaspiro[4.4]non-8-ene
CID 12933125

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The IUPAC name of (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene (CID 14566980) is (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene.
What is the SMILES notation for (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The canonical SMILES for (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene is COC[C@@H]1OC2(CCC=C2C)O[C@H]1COC.
What is the InChIKey of (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
The InChIKey is KDSPXQRDCZFNIS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O4/c1-9-5-4-6-12(9)15-10(7-13-2)11(16-12)8-14-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene?
(2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene has a molecular weight of 228.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(methoxymethyl)-9-methyl-1,4-dioxaspiro[4.4]non-8-ene is sourced from PubChem (CID 14566980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).