(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C11H18O5 — CID 135078442

IUPAC(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)C)C=CC1O
InChIInChI=1S/C11H18O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,9-11,13H,6H2,1-3H3
InChIKeyJVXPLRJPIVDOAN-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.62
Rot. Bonds4

About (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 135078442) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID135078442
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)C)C=CC1O
InChIInChI=1S/C11H18O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,9-11,13H,6H2,1-3H3
InChIKeyJVXPLRJPIVDOAN-UHFFFAOYSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.62
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

ethyl 2,3-dideoxy-D-hex-2-enopyranoside
CID 97305
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
6-Ethoxy-3,6-dihydro-3-hydroxy-2H-pyran-2-methanol
CID 271273
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
(2R,3S,6S)-2-(hydroxymethyl)-6-isopentyloxy-3,6-dihydro-2H-pyran-3-ol
CID 54580323
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
6-hex-5-enoxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 388311
2-(hydroxymethyl)-6-methoxy-3,6-dihydro-2H-pyran-3-ol
CID 360943

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 135078442) is (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)C)C=CC1O.
What is the InChIKey of (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is JVXPLRJPIVDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,9-11,13H,6H2,1-3H3.
What are the key properties of (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 230.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 135078442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).