ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate

C29H56O7Si — CID 25052810

IUPACethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
SMILESCCOC(=O)/C=C\C(CC)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H56O7Si/c1-13-23(15-16-26(30)32-14-2)27(33-20-31-10)22(4)17-21(3)25-18-24(35-29(8,9)36-25)19-34-37(11,12)28(5,6)7/h15-16,21-25,27H,13-14,17-20H2,1-12H3/b16-15-/t21-,22-,23?,24+,25+,27-/m1/s1
InChIKeyRUALZIFCFHXDDB-LXMPNVATSA-N
MW544.85 g/mol
LogP6.72
Rot. Bonds15

About ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate

ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate (PubChem CID 25052810) has the molecular formula C29H56O7Si and a molecular weight of 544.85 g/mol. Its IUPAC name is ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
PubChem CID25052810
Molecular FormulaC29H56O7Si
Molecular Weight544.85 g/mol
Exact Mass544.38
IUPAC Nameethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
SMILESCCOC(=O)/C=C\C(CC)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C29H56O7Si/c1-13-23(15-16-26(30)32-14-2)27(33-20-31-10)22(4)17-21(3)25-18-24(35-29(8,9)36-25)19-34-37(11,12)28(5,6)7/h15-16,21-25,27H,13-14,17-20H2,1-12H3/b16-15-/t21-,22-,23?,24+,25+,27-/m1/s1
InChIKeyRUALZIFCFHXDDB-LXMPNVATSA-N
XLogP6.72
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 56.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate?
The IUPAC name of ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate (CID 25052810) is ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate.
What is the SMILES notation for ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate?
The canonical SMILES for ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate is CCOC(=O)/C=C\C(CC)[C@H](OCOC)[C@H](C)C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate?
The InChIKey is RUALZIFCFHXDDB-LXMPNVATSA-N. The full InChI is InChI=1S/C29H56O7Si/c1-13-23(15-16-26(30)32-14-2)27(33-20-31-10)22(4)17-21(3)25-18-24(35-29(8,9)36-25)19-34-37(11,12)28(5,6)7/h15-16,21-25,27H,13-14,17-20H2,1-12H3/b16-15-/t21-,22-,23?,24+,25+,27-/m1/s1.
What are the key properties of ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate?
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate has a molecular weight of 544.85 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate is sourced from PubChem (CID 25052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).