methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate

C11H20O4 — CID 10921914

IUPACmethyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate
SMILESC=CC[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C11H20O4/c1-5-7-11(14,10(13)15-4)9(12)8(3)6-2/h5,8-9,12,14H,1,6-7H2,2-4H3/t8-,9+,11-/m0/s1
InChIKeyXYECQJJZDLZIIY-NGZCFLSTSA-N
MW216.28 g/mol
LogP0.87
Rot. Bonds6

About methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate

methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate (PubChem CID 10921914) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate
PubChem CID10921914
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate
SMILESC=CC[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C11H20O4/c1-5-7-11(14,10(13)15-4)9(12)8(3)6-2/h5,8-9,12,14H,1,6-7H2,2-4H3/t8-,9+,11-/m0/s1
InChIKeyXYECQJJZDLZIIY-NGZCFLSTSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate with MolForge

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Related Compounds

Tert-butyl 4-fluoro-2,3-dihydroxyhept-6-enoate
CID 174615627
propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 11031563
propan-2-yl (2R,3R)-2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 11053351
Propan-2-yl 3-ethenyl-2-hydroxy-2-prop-1-en-2-ylhexanoate
CID 85272470
Propan-2-yl 2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 85373686
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate
CID 102528488
(S,E)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-6-methylenenon-3-enedioic acid
CID 165368365
2-Hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid
CID 176472531
2-(1-Hydroxyethyl)-6-heptenoic acid
CID 10821076
dipropan-2-yl (2S,3R)-2-hydroxy-3-(2-methylprop-2-enyl)butanedioate
CID 15712423
dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylprop-2-enyl)butanedioate
CID 15712424

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate?
The IUPAC name of methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate (CID 10921914) is methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate.
What is the SMILES notation for methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate?
The canonical SMILES for methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate is C=CC[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC.
What is the InChIKey of methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate?
The InChIKey is XYECQJJZDLZIIY-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-7-11(14,10(13)15-4)9(12)8(3)6-2/h5,8-9,12,14H,1,6-7H2,2-4H3/t8-,9+,11-/m0/s1.
What are the key properties of methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate?
methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate has a molecular weight of 216.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-2,3-dihydroxy-4-methyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 10921914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).