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

C29H58O6Si2 — CID 11786271

IUPAC[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OC(=O)[C@@H](C)[C@@H](C)CC=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O6Si2/c1-19(2)17-18-20(3)21(4)26(30)33-23-22(5)32-27(31-12)25(35-37(15,16)29(9,10)11)24(23)34-36(13,14)28(6,7)8/h17,20-25,27H,18H2,1-16H3/t20-,21-,22+,23+,24-,25+,27-/m0/s1
InChIKeyFZWVBWVXTUTZMZ-ZIDNHULNSA-N
MW558.95 g/mol
LogP7.70
Rot. Bonds10

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

[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate (PubChem CID 11786271) has the molecular formula C29H58O6Si2 and a molecular weight of 558.95 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] (2S,3S)-2,3,6-trimethylhept-5-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate
PubChem CID11786271
Molecular FormulaC29H58O6Si2
Molecular Weight558.95 g/mol
Exact Mass558.38
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OC(=O)[C@@H](C)[C@@H](C)CC=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O6Si2/c1-19(2)17-18-20(3)21(4)26(30)33-23-22(5)32-27(31-12)25(35-37(15,16)29(9,10)11)24(23)34-36(13,14)28(6,7)8/h17,20-25,27H,18H2,1-16H3/t20-,21-,22+,23+,24-,25+,27-/m0/s1
InChIKeyFZWVBWVXTUTZMZ-ZIDNHULNSA-N
XLogP7.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 57.70
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] (2S,3S)-2,3,6-trimethylhept-5-enoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate (CID 11786271) is [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-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] (2S,3S)-2,3,6-trimethylhept-5-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate is CO[C@H]1O[C@H](C)[C@@H](OC(=O)[C@@H](C)[C@@H](C)CC=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate?
The InChIKey is FZWVBWVXTUTZMZ-ZIDNHULNSA-N. The full InChI is InChI=1S/C29H58O6Si2/c1-19(2)17-18-20(3)21(4)26(30)33-23-22(5)32-27(31-12)25(35-37(15,16)29(9,10)11)24(23)34-36(13,14)28(6,7)8/h17,20-25,27H,18H2,1-16H3/t20-,21-,22+,23+,24-,25+,27-/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] (2S,3S)-2,3,6-trimethylhept-5-enoate?
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate has a molecular weight of 558.95 g/mol, XLogP of 7.70, 10 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] (2S,3S)-2,3,6-trimethylhept-5-enoate is sourced from PubChem (CID 11786271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).