[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate

C16H26O5 — CID 10827945

IUPAC[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate
SMILESCC(=O)OCC(C)(O)CCC1CC=CC2(CCCCO2)O1
InChIInChI=1S/C16H26O5/c1-13(17)19-12-15(2,18)10-7-14-6-5-9-16(21-14)8-3-4-11-20-16/h5,9,14,18H,3-4,6-8,10-12H2,1-2H3
InChIKeyKTYNQTUJBGLVIJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds5

About [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate

[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate (PubChem CID 10827945) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate.

Molecular Properties

Compound Name[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate
PubChem CID10827945
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate
SMILESCC(=O)OCC(C)(O)CCC1CC=CC2(CCCCO2)O1
InChIInChI=1S/C16H26O5/c1-13(17)19-12-15(2,18)10-7-14-6-5-9-16(21-14)8-3-4-11-20-16/h5,9,14,18H,3-4,6-8,10-12H2,1-2H3
InChIKeyKTYNQTUJBGLVIJ-UHFFFAOYSA-N
XLogP2.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 23656636
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 162866025
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate
CID 162931500
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11R)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate
CID 162931501
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
CID 162932848
[(2S,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4R,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
CID 163045853
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
CID 163045854
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-3-yl] acetate
CID 163093145
[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-3-yl] acetate
CID 163093146
(1S,2R,3E,6S,7R,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 163191556
[(E)-2-hydroxy-2,6-dimethyl-8-(oxan-2-yloxy)oct-6-en-3-yl] acetate
CID 5951613
(E,1R)-4-ethyl-1-[(3S,5R,7S)-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]hex-4-en-1-ol
CID 10521841

Frequently Asked Questions

What is the IUPAC name of [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate?
The IUPAC name of [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate (CID 10827945) is [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate.
What is the SMILES notation for [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate?
The canonical SMILES for [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate is CC(=O)OCC(C)(O)CCC1CC=CC2(CCCCO2)O1.
What is the InChIKey of [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate?
The InChIKey is KTYNQTUJBGLVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-13(17)19-12-15(2,18)10-7-14-6-5-9-16(21-14)8-3-4-11-20-16/h5,9,14,18H,3-4,6-8,10-12H2,1-2H3.
What are the key properties of [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate?
[4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate has a molecular weight of 298.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,7-dioxaspiro[5.5]undec-4-en-2-yl)-2-hydroxy-2-methylbutyl] acetate is sourced from PubChem (CID 10827945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).