methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate

C21H40O5Si — CID 167626057

IUPACmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-15-14-18(26-27(8,9)21(4,5)6)20(25-17(15)3)24-16(2)12-10-11-13-19(22)23-7/h11,13,15-18,20H,10,12,14H2,1-9H3/b13-11+/t15-,16-,17+,18-,20-/m1/s1
InChIKeyNCPWZWUDDMAYIA-DIDFKPQJSA-N
MW400.63 g/mol
LogP5.06
Rot. Bonds8

About methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate

methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (PubChem CID 167626057) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
PubChem CID167626057
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Namemethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-15-14-18(26-27(8,9)21(4,5)6)20(25-17(15)3)24-16(2)12-10-11-13-19(22)23-7/h11,13,15-18,20H,10,12,14H2,1-9H3/b13-11+/t15-,16-,17+,18-,20-/m1/s1
InChIKeyNCPWZWUDDMAYIA-DIDFKPQJSA-N
XLogP5.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (CID 167626057) is methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is COC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is NCPWZWUDDMAYIA-DIDFKPQJSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-15-14-18(26-27(8,9)21(4,5)6)20(25-17(15)3)24-16(2)12-10-11-13-19(22)23-7/h11,13,15-18,20H,10,12,14H2,1-9H3/b13-11+/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 400.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 167626057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).