ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate

C31H58O9Si — CID 56946986

IUPACethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1
InChIInChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17-/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyOJTFIUZFYQZWEX-UZEBIVQQSA-N
MW602.88 g/mol
LogP6.52
Rot. Bonds19

About ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate

ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate (PubChem CID 56946986) has the molecular formula C31H58O9Si and a molecular weight of 602.88 g/mol. Its IUPAC name is ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
PubChem CID56946986
Molecular FormulaC31H58O9Si
Molecular Weight602.88 g/mol
Exact Mass602.39
IUPAC Nameethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1
InChIInChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17-/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyOJTFIUZFYQZWEX-UZEBIVQQSA-N
XLogP6.52
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-[(2S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-methyloxan-3-ylidene]acetate
CID 44351147
prop-2-enyl (2Z)-2-[(2S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-methyloxan-3-ylidene]acetate
CID 44351422
(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
CID 134866147
[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate
CID 154706950
(4R,8R,9S,E)-8-((tert-butyldimethylsilyl)oxy)-9-((4S,6R)-6-((Z)-hex-4-en-1-yl)-2,2-dimethyl-1,3-dioxan-4-yl)-6-methyldec-6-en-4-yl acetate
CID 163319753
ethyl (Z)-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodec-2-enoate
CID 9979087
ethyl (Z)-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 9982100
ethyl (Z)-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)non-2-enoate
CID 10384557
ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate
CID 15726403
[(Z)-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodec-2-enyl] acetate
CID 177422864

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate (CID 56946986) is ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate is CCOC(=O)/C=C(/C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1.
What is the InChIKey of ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The InChIKey is OJTFIUZFYQZWEX-UZEBIVQQSA-N. The full InChI is InChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17-/t24-,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate has a molecular weight of 602.88 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 56946986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).