[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate

C14H18O6 — CID 134858590

IUPAC[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
SMILESC=CC1=CCOC12O[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O
InChIInChI=1S/C14H18O6/c1-5-11-6-7-17-14(11)13(19-10(4)16)12(8(2)20-14)18-9(3)15/h5-6,8,12-13H,1,7H2,2-4H3/t8-,12-,13?,14?/m0/s1
InChIKeyIYAYNUJTWNQNAG-JRSHDXBFSA-N
MW282.29 g/mol
LogP1.11
Rot. Bonds3

About [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate

[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate (PubChem CID 134858590) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
PubChem CID134858590
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
SMILESC=CC1=CCOC12O[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O
InChIInChI=1S/C14H18O6/c1-5-11-6-7-17-14(11)13(19-10(4)16)12(8(2)20-14)18-9(3)15/h5-6,8,12-13H,1,7H2,2-4H3/t8-,12-,13?,14?/m0/s1
InChIKeyIYAYNUJTWNQNAG-JRSHDXBFSA-N
XLogP1.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate
CID 134980065
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
3-[5-(2-Acetoxypropyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]acrylic acid, methyl ester
CID 5369118
[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate
CID 10517154
[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
CID 10977181

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate (CID 134858590) is [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate is C=CC1=CCOC12O[C@@H](C)[C@H](OC(C)=O)C2OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate?
The InChIKey is IYAYNUJTWNQNAG-JRSHDXBFSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-11-6-7-17-14(11)13(19-10(4)16)12(8(2)20-14)18-9(3)15/h5-6,8,12-13H,1,7H2,2-4H3/t8-,12-,13?,14?/m0/s1.
What are the key properties of [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate?
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate has a molecular weight of 282.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate is sourced from PubChem (CID 134858590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).