methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate

C15H26O5 — CID 102127024

IUPACmethyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)C[C@@H]1OC(C)(C)O[C@]1(C)CCO
InChIInChI=1S/C15H26O5/c1-11(6-7-13(17)18-5)10-12-15(4,8-9-16)20-14(2,3)19-12/h6-7,11-12,16H,8-10H2,1-5H3/b7-6+/t11-,12+,15-/m1/s1
InChIKeyXUTCVFGFXPMPPB-CEJUQQMMSA-N
MW286.37 g/mol
LogP2.03
Rot. Bonds6

About methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate

methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate (PubChem CID 102127024) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
PubChem CID102127024
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)C[C@@H]1OC(C)(C)O[C@]1(C)CCO
InChIInChI=1S/C15H26O5/c1-11(6-7-13(17)18-5)10-12-15(4,8-9-16)20-14(2,3)19-12/h6-7,11-12,16H,8-10H2,1-5H3/b7-6+/t11-,12+,15-/m1/s1
InChIKeyXUTCVFGFXPMPPB-CEJUQQMMSA-N
XLogP2.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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5-(6,7-Dihydroxy-6-methyloctyl)furan-2(5h)-one
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(2S)-2-[(6S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
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amphidinolide Y
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CID 91552088
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 11615686
(1R,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one
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ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The IUPAC name of methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate (CID 102127024) is methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The canonical SMILES for methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate is COC(=O)/C=C/[C@@H](C)C[C@@H]1OC(C)(C)O[C@]1(C)CCO.
What is the InChIKey of methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The InChIKey is XUTCVFGFXPMPPB-CEJUQQMMSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(6-7-13(17)18-5)10-12-15(4,8-9-16)20-14(2,3)19-12/h6-7,11-12,16H,8-10H2,1-5H3/b7-6+/t11-,12+,15-/m1/s1.
What are the key properties of methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate is sourced from PubChem (CID 102127024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).