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

C19H32O5 — CID 102127025

IUPACmethyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
SMILESC=C[C@@H](C)[C@@H](O)C[C@@]1(C)OC(C)(C)O[C@H]1C[C@H](C)/C=C/C(=O)OC
InChIInChI=1S/C19H32O5/c1-8-14(3)15(20)12-19(6)16(23-18(4,5)24-19)11-13(2)9-10-17(21)22-7/h8-10,13-16,20H,1,11-12H2,2-7H3/b10-9+/t13-,14-,15+,16+,19-/m1/s1
InChIKeyWWENVXNNLXTCHW-OGWSOGIFSA-N
MW340.46 g/mol
LogP3.23
Rot. Bonds8

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

methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate (PubChem CID 102127025) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
PubChem CID102127025
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
SMILESC=C[C@@H](C)[C@@H](O)C[C@@]1(C)OC(C)(C)O[C@H]1C[C@H](C)/C=C/C(=O)OC
InChIInChI=1S/C19H32O5/c1-8-14(3)15(20)12-19(6)16(23-18(4,5)24-19)11-13(2)9-10-17(21)22-7/h8-10,13-16,20H,1,11-12H2,2-7H3/b10-9+/t13-,14-,15+,16+,19-/m1/s1
InChIKeyWWENVXNNLXTCHW-OGWSOGIFSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The IUPAC name of methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate (CID 102127025) is methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-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-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The canonical SMILES for methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate is C=C[C@@H](C)[C@@H](O)C[C@@]1(C)OC(C)(C)O[C@H]1C[C@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
The InChIKey is WWENVXNNLXTCHW-OGWSOGIFSA-N. The full InChI is InChI=1S/C19H32O5/c1-8-14(3)15(20)12-19(6)16(23-18(4,5)24-19)11-13(2)9-10-17(21)22-7/h8-10,13-16,20H,1,11-12H2,2-7H3/b10-9+/t13-,14-,15+,16+,19-/m1/s1.
What are the key properties of methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate?
methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 3.23, 8 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-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate is sourced from PubChem (CID 102127025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).