ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C21H40O6Si — CID 174031479

IUPACethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C21H40O6Si/c1-9-24-19(23)13-11-10-12-15(2)25-20-17(22)14-18(16(3)26-20)27-28(7,8)21(4,5)6/h11,13,15-18,20,22H,9-10,12,14H2,1-8H3/b13-11-/t15-,16+,17-,18?,20-/m1/s1
InChIKeyMAHGGWPPPDZMIK-VMFNTLKCSA-N
MW416.63 g/mol
LogP4.18
Rot. Bonds9

About ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 174031479) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID174031479
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Nameethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C21H40O6Si/c1-9-24-19(23)13-11-10-12-15(2)25-20-17(22)14-18(16(3)26-20)27-28(7,8)21(4,5)6/h11,13,15-18,20,22H,9-10,12,14H2,1-8H3/b13-11-/t15-,16+,17-,18?,20-/m1/s1
InChIKeyMAHGGWPPPDZMIK-VMFNTLKCSA-N
XLogP4.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 174031479) is ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is CCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C[C@H]1O.
What is the InChIKey of ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is MAHGGWPPPDZMIK-VMFNTLKCSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-9-24-19(23)13-11-10-12-15(2)25-20-17(22)14-18(16(3)26-20)27-28(7,8)21(4,5)6/h11,13,15-18,20,22H,9-10,12,14H2,1-8H3/b13-11-/t15-,16+,17-,18?,20-/m1/s1.
What are the key properties of ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 416.63 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,6R)-6-[(2R,3R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 174031479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).