methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate

C17H30O4 — CID 162934694

IUPACmethyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1CC[C@@](C)([C@H](C)O)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11-,13+,14-,15-,17-/m0/s1
InChIKeyDHAIJHWVYRZTHH-BTAHLJJCSA-N
MW298.42 g/mol
LogP3.09
Rot. Bonds6

About methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate

methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate (PubChem CID 162934694) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate.

Molecular Properties

Compound Namemethyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
PubChem CID162934694
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1CC[C@@](C)([C@H](C)O)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11-,13+,14-,15-,17-/m0/s1
InChIKeyDHAIJHWVYRZTHH-BTAHLJJCSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,4R)-6-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
CID 163011816
methyl (E,2R,4S)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
CID 163032394
methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
CID 167608778
methyl 2-hydroxy-3-(2-propan-2-yl-1,3-dioxolan-2-yl)propanoate
CID 101083366
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl (2R)-2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-4-methylpentanoate
CID 89177258
methyl 3-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]-2-methylpropanoate
CID 116523172
methyl (2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylpropanoate
CID 7176363
methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate
CID 162405794

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The IUPAC name of methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate (CID 162934694) is methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate.
What is the SMILES notation for methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The canonical SMILES for methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate is COC(=O)[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1CC[C@@](C)([C@H](C)O)O1.
What is the InChIKey of methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The InChIKey is DHAIJHWVYRZTHH-BTAHLJJCSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11-,13+,14-,15-,17-/m0/s1.
What are the key properties of methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,4R)-6-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate is sourced from PubChem (CID 162934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).