[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate

C14H18O7 — CID 11033837

IUPAC[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C\C=O)O[C@]2(CCCCO2)[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7/c1-9(16)19-12-11(5-7-15)21-14(6-3-4-8-18-14)13(12)20-10(2)17/h5,7,12-13H,3-4,6,8H2,1-2H3/b11-5+/t12-,13-,14+/m0/s1
InChIKeyZUOFFRXUADRBMF-JNUUOJQQSA-N
MW298.29 g/mol
LogP0.86
Rot. Bonds3

About [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate

[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate (PubChem CID 11033837) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
PubChem CID11033837
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C\C=O)O[C@]2(CCCCO2)[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7/c1-9(16)19-12-11(5-7-15)21-14(6-3-4-8-18-14)13(12)20-10(2)17/h5,7,12-13H,3-4,6,8H2,1-2H3/b11-5+/t12-,13-,14+/m0/s1
InChIKeyZUOFFRXUADRBMF-JNUUOJQQSA-N
XLogP0.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
[(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875033
[(1S,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875034
[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 163189538
[(1R,2R,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 5471461
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 15736703
ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
CID 134971658
[(2Z,3R,4R,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 168327563
Xylariaopyrone C
CID 146683999
Xylariaopyrone D
CID 146684000
Xylariaopyrone E
CID 170988714

Frequently Asked Questions

What is the IUPAC name of [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate (CID 11033837) is [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate is CC(=O)O[C@H]1/C(=C\C=O)O[C@]2(CCCCO2)[C@H]1OC(C)=O.
What is the InChIKey of [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The InChIKey is ZUOFFRXUADRBMF-JNUUOJQQSA-N. The full InChI is InChI=1S/C14H18O7/c1-9(16)19-12-11(5-7-15)21-14(6-3-4-8-18-14)13(12)20-10(2)17/h5,7,12-13H,3-4,6,8H2,1-2H3/b11-5+/t12-,13-,14+/m0/s1.
What are the key properties of [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate has a molecular weight of 298.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 11033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).