[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

C11H18O6 — CID 46191840

IUPAC[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18O6/c1-4-5-15-11-9(14)8(13)10(6(2)16-11)17-7(3)12/h4,6,8-11,13-14H,1,5H2,2-3H3/t6-,8-,9-,10+,11+/m0/s1
InChIKeyDDKKJXYSFJJRNF-FLRBJKBBSA-N
MW246.26 g/mol
LogP-0.41
Rot. Bonds4

About [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 46191840) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
PubChem CID46191840
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18O6/c1-4-5-15-11-9(14)8(13)10(6(2)16-11)17-7(3)12/h4,6,8-11,13-14H,1,5H2,2-3H3/t6-,8-,9-,10+,11+/m0/s1
InChIKeyDDKKJXYSFJJRNF-FLRBJKBBSA-N
XLogP-0.41
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 89014502
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102115792
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate
CID 90661229
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (CID 46191840) is [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is DDKKJXYSFJJRNF-FLRBJKBBSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-5-15-11-9(14)8(13)10(6(2)16-11)17-7(3)12/h4,6,8-11,13-14H,1,5H2,2-3H3/t6-,8-,9-,10+,11+/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 246.26 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 46191840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).