[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate

C14H22O4 — CID 135041025

IUPAC[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCCO2
InChIInChI=1S/C14H22O4/c1-10-8-11(2)18-14(6-4-5-7-17-14)13(10)9-16-12(3)15/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyAUZRGXQHKYWBJX-IACUBPJLSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds2

About [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate

[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate (PubChem CID 135041025) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate
PubChem CID135041025
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCCO2
InChIInChI=1S/C14H22O4/c1-10-8-11(2)18-14(6-4-5-7-17-14)13(10)9-16-12(3)15/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyAUZRGXQHKYWBJX-IACUBPJLSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate with MolForge

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Related Compounds

waixenicin A
CID 73755210
[(E,5S)-5-[(1R,4aS,7E,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 20056390
Ginamallene
CID 6443353
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850
[(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 162934658
(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
CID 134974664
(E)-3-methoxy-2,4-dimethyl-6-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)hept-5-en-1-ol
CID 134974811
(4R,8R,9R,E)-9-((4S,6R)-6-((Z)-hex-4-en-1-yl)-2,2-dimethyl-1,3-dioxan-4-yl)-8-hydroxy-6-methyldec-6-en-4-yl acetate
CID 163319752
(5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 172047178
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
CID 11520764
(5-Methoxy-3,3,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl) acetate
CID 9794759
[3-(Acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
CID 70593294

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate?
The IUPAC name of [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate (CID 135041025) is [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate.
What is the SMILES notation for [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate?
The canonical SMILES for [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate is CC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCCO2.
What is the InChIKey of [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate?
The InChIKey is AUZRGXQHKYWBJX-IACUBPJLSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-8-11(2)18-14(6-4-5-7-17-14)13(10)9-16-12(3)15/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+/m0/s1.
What are the key properties of [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate?
[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate is sourced from PubChem (CID 135041025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).