(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid

C19H36O5Si — CID 173388939

IUPAC(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC(C)(C)[C@@]1(C)O[C@](C)(CO[SiH3])OC[C@]1(C)C/C=C\CCCC(=O)O
InChIInChI=1S/C19H36O5Si/c1-16(2,3)19(6)17(4,12-10-8-7-9-11-15(20)21)13-22-18(5,24-19)14-23-25/h8,10H,7,9,11-14H2,1-6,25H3,(H,20,21)/b10-8-/t17-,18+,19+/m0/s1
InChIKeyCMCUORNXETVPAW-LFSRPCQRSA-N
MW372.58 g/mol
LogP3.06
Rot. Bonds8

About (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid

(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 173388939) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID173388939
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC(C)(C)[C@@]1(C)O[C@](C)(CO[SiH3])OC[C@]1(C)C/C=C\CCCC(=O)O
InChIInChI=1S/C19H36O5Si/c1-16(2,3)19(6)17(4,12-10-8-7-9-11-15(20)21)13-22-18(5,24-19)14-23-25/h8,10H,7,9,11-14H2,1-6,25H3,(H,20,21)/b10-8-/t17-,18+,19+/m0/s1
InChIKeyCMCUORNXETVPAW-LFSRPCQRSA-N
XLogP3.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid (CID 173388939) is (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid is CC(C)(C)[C@@]1(C)O[C@](C)(CO[SiH3])OC[C@]1(C)C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is CMCUORNXETVPAW-LFSRPCQRSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-16(2,3)19(6)17(4,12-10-8-7-9-11-15(20)21)13-22-18(5,24-19)14-23-25/h8,10H,7,9,11-14H2,1-6,25H3,(H,20,21)/b10-8-/t17-,18+,19+/m0/s1.
What are the key properties of (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid?
(Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 372.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R,4R,5S)-4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 173388939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).