[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate

C25H50O6Si2 — CID 101046281

IUPAC[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate
SMILESC=C[C@H](C)CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C25H50O6Si2/c1-15-17(2)16-19(26)29-20-18(3)28-23(27-10)22(31-33(13,14)25(7,8)9)21(20)30-32(11,12)24(4,5)6/h15,17-18,20-23H,1,16H2,2-14H3/t17-,18+,20+,21-,22+,23-/m0/s1
InChIKeyAITCCZMZFHHNAA-CLQFEJHXSA-N
MW502.84 g/mol
LogP6.28
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate

[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate (PubChem CID 101046281) has the molecular formula C25H50O6Si2 and a molecular weight of 502.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate
PubChem CID101046281
Molecular FormulaC25H50O6Si2
Molecular Weight502.84 g/mol
Exact Mass502.31
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate
SMILESC=C[C@H](C)CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C25H50O6Si2/c1-15-17(2)16-19(26)29-20-18(3)28-23(27-10)22(31-33(13,14)25(7,8)9)21(20)30-32(11,12)24(4,5)6/h15,17-18,20-23H,1,16H2,2-14H3/t17-,18+,20+,21-,22+,23-/m0/s1
InChIKeyAITCCZMZFHHNAA-CLQFEJHXSA-N
XLogP6.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate (CID 101046281) is [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate is C=C[C@H](C)CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate?
The InChIKey is AITCCZMZFHHNAA-CLQFEJHXSA-N. The full InChI is InChI=1S/C25H50O6Si2/c1-15-17(2)16-19(26)29-20-18(3)28-23(27-10)22(31-33(13,14)25(7,8)9)21(20)30-32(11,12)24(4,5)6/h15,17-18,20-23H,1,16H2,2-14H3/t17-,18+,20+,21-,22+,23-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate?
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate has a molecular weight of 502.84 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpent-4-enoate is sourced from PubChem (CID 101046281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).