prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate

C25H44O7Si — CID 10874559

IUPACprop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C25H44O7Si/c1-10-17-29-23(26)15-12-14-22(30-19-28-7)18-21(3)31-24(27)16-11-13-20(2)32-33(8,9)25(4,5)6/h10-12,15-16,20-22H,1,13-14,17-19H2,2-9H3/b15-12+,16-11+/t20-,21-,22+/m1/s1
InChIKeyZALXFWFLUZNASX-DNVSIKFOSA-N
MW484.71 g/mol
LogP5.33
Rot. Bonds16

About prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate

prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate (PubChem CID 10874559) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
PubChem CID10874559
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Nameprop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C25H44O7Si/c1-10-17-29-23(26)15-12-14-22(30-19-28-7)18-21(3)31-24(27)16-11-13-20(2)32-33(8,9)25(4,5)6/h10-12,15-16,20-22H,1,13-14,17-19H2,2-9H3/b15-12+,16-11+/t20-,21-,22+/m1/s1
InChIKeyZALXFWFLUZNASX-DNVSIKFOSA-N
XLogP5.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2Z)-2-[(2S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-methyloxan-3-ylidene]acetate
CID 44351422
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
CID 11108924
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
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,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The IUPAC name of prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate (CID 10874559) is prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate.
What is the SMILES notation for prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The canonical SMILES for prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate is C=CCOC(=O)/C=C/C[C@@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?
The InChIKey is ZALXFWFLUZNASX-DNVSIKFOSA-N. The full InChI is InChI=1S/C25H44O7Si/c1-10-17-29-23(26)15-12-14-22(30-19-28-7)18-21(3)31-24(27)16-11-13-20(2)32-33(8,9)25(4,5)6/h10-12,15-16,20-22H,1,13-14,17-19H2,2-9H3/b15-12+,16-11+/t20-,21-,22+/m1/s1.
What are the key properties of prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?
prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate has a molecular weight of 484.71 g/mol, XLogP of 5.33, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 10874559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).