(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one

C36H52O5Si — CID 24741273

IUPAC(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
SMILESC=CC[C@@H]1CC[C@H](C)[C@@H](C[C@H](C[C@@H]2CC(=O)C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OC)O1
InChIInChI=1S/C36H52O5Si/c1-7-14-29-20-19-27(2)35(41-29)26-31(38-6)25-32-24-28(37)23-30(40-32)21-22-39-42(36(3,4)5,33-15-10-8-11-16-33)34-17-12-9-13-18-34/h7-13,15-18,27,29-32,35H,1,14,19-26H2,2-6H3/t27-,29+,30-,31-,32-,35+/m0/s1
InChIKeySDZGBPWTSYCDNO-YTFFEWMLSA-N
MW592.89 g/mol
LogP6.62
Rot. Bonds13

About (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one

(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one (PubChem CID 24741273) has the molecular formula C36H52O5Si and a molecular weight of 592.89 g/mol. Its IUPAC name is (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
PubChem CID24741273
Molecular FormulaC36H52O5Si
Molecular Weight592.89 g/mol
Exact Mass592.36
IUPAC Name(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
SMILESC=CC[C@@H]1CC[C@H](C)[C@@H](C[C@H](C[C@@H]2CC(=O)C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OC)O1
InChIInChI=1S/C36H52O5Si/c1-7-14-29-20-19-27(2)35(41-29)26-31(38-6)25-32-24-28(37)23-30(40-32)21-22-39-42(36(3,4)5,33-15-10-8-11-16-33)34-17-12-9-13-18-34/h7-13,15-18,27,29-32,35H,1,14,19-26H2,2-6H3/t27-,29+,30-,31-,32-,35+/m0/s1
InChIKeySDZGBPWTSYCDNO-YTFFEWMLSA-N
XLogP6.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one?
The IUPAC name of (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one (CID 24741273) is (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one.
What is the SMILES notation for (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one?
The canonical SMILES for (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one is C=CC[C@@H]1CC[C@H](C)[C@@H](C[C@H](C[C@@H]2CC(=O)C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OC)O1.
What is the InChIKey of (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one?
The InChIKey is SDZGBPWTSYCDNO-YTFFEWMLSA-N. The full InChI is InChI=1S/C36H52O5Si/c1-7-14-29-20-19-27(2)35(41-29)26-31(38-6)25-32-24-28(37)23-30(40-32)21-22-39-42(36(3,4)5,33-15-10-8-11-16-33)34-17-12-9-13-18-34/h7-13,15-18,27,29-32,35H,1,14,19-26H2,2-6H3/t27-,29+,30-,31-,32-,35+/m0/s1.
What are the key properties of (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one?
(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one has a molecular weight of 592.89 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one is sourced from PubChem (CID 24741273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).