[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate

C23H40O5Si — CID 25058808

IUPAC[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC[C@H](/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)C=C
InChIInChI=1S/C23H40O5Si/c1-11-13-18(25-21(24)12-2)14-15-19-16-20(27-23(7,8)26-19)17(3)28-29(9,10)22(4,5)6/h11-12,14-15,17-20H,1-2,13,16H2,3-10H3/b15-14-/t17-,18+,19+,20+/m0/s1
InChIKeyMSPRJSIOLCPNSA-ICSXHKSASA-N
MW424.65 g/mol
LogP5.54
Rot. Bonds9

About [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate

[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate (PubChem CID 25058808) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
PubChem CID25058808
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Name[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC[C@H](/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)C=C
InChIInChI=1S/C23H40O5Si/c1-11-13-18(25-21(24)12-2)14-15-19-16-20(27-23(7,8)26-19)17(3)28-29(9,10)22(4,5)6/h11-12,14-15,17-20H,1-2,13,16H2,3-10H3/b15-14-/t17-,18+,19+,20+/m0/s1
InChIKeyMSPRJSIOLCPNSA-ICSXHKSASA-N
XLogP5.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate with MolForge

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Related Compounds

methyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 16066828
methyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 12192990
methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
methyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 14656184
methyl (Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44397488
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
CID 11474485
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406

Frequently Asked Questions

What is the IUPAC name of [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?
The IUPAC name of [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate (CID 25058808) is [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate.
What is the SMILES notation for [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?
The canonical SMILES for [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate is C=CC[C@H](/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)C=C.
What is the InChIKey of [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?
The InChIKey is MSPRJSIOLCPNSA-ICSXHKSASA-N. The full InChI is InChI=1S/C23H40O5Si/c1-11-13-18(25-21(24)12-2)14-15-19-16-20(27-23(7,8)26-19)17(3)28-29(9,10)22(4,5)6/h11-12,14-15,17-20H,1-2,13,16H2,3-10H3/b15-14-/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?
[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate has a molecular weight of 424.65 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate is sourced from PubChem (CID 25058808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).