[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate

C17H30O7 — CID 162898413

IUPAC[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate
SMILESCC=C(C)COCC1OC(OCC(C)C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C17H30O7/c1-6-11(4)8-21-9-13-14(19)15(20)16(23-12(5)18)17(24-13)22-7-10(2)3/h6,10,13-17,19-20H,7-9H2,1-5H3
InChIKeyBLMQKSAUCLZUFD-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.02
Rot. Bonds8

About [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate

[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate (PubChem CID 162898413) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate
PubChem CID162898413
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate
SMILESCC=C(C)COCC1OC(OCC(C)C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C17H30O7/c1-6-11(4)8-21-9-13-14(19)15(20)16(23-12(5)18)17(24-13)22-7-10(2)3/h6,10,13-17,19-20H,7-9H2,1-5H3
InChIKeyBLMQKSAUCLZUFD-UHFFFAOYSA-N
XLogP1.02
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 118603906
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate
CID 70402302
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 23584088
[(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 71473521

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate (CID 162898413) is [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate is CC=C(C)COCC1OC(OCC(C)C)C(OC(C)=O)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate?
The InChIKey is BLMQKSAUCLZUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7/c1-6-11(4)8-21-9-13-14(19)15(20)16(23-12(5)18)17(24-13)22-7-10(2)3/h6,10,13-17,19-20H,7-9H2,1-5H3.
What are the key properties of [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate?
[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate has a molecular weight of 346.42 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate is sourced from PubChem (CID 162898413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).