(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol

C31H42O5Si — CID 11083332

IUPAC(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol
SMILESC=C(C#CC(C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)C[C@H]1OCCC[C@@H]1O
InChIInChI=1S/C31H42O5Si/c1-24(21-30-29(33)17-12-20-35-30)18-19-26(34-5)22-25(32)23-36-37(31(2,3)4,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,25-26,29-30,32-33H,1,12,17,20-23H2,2-5H3/t25-,26?,29-,30+/m0/s1
InChIKeyDZONCBGURDTTIZ-JDMUDCHHSA-N
MW522.76 g/mol
LogP3.82
Rot. Bonds10

About (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol

(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol (PubChem CID 11083332) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol
PubChem CID11083332
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol
SMILESC=C(C#CC(C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)C[C@H]1OCCC[C@@H]1O
InChIInChI=1S/C31H42O5Si/c1-24(21-30-29(33)17-12-20-35-30)18-19-26(34-5)22-25(32)23-36-37(31(2,3)4,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,25-26,29-30,32-33H,1,12,17,20-23H2,2-5H3/t25-,26?,29-,30+/m0/s1
InChIKeyDZONCBGURDTTIZ-JDMUDCHHSA-N
XLogP3.82
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.76
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]oxan-3-ol
CID 102426988
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
CID 15318695
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol
CID 10482138
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dioxolan-2-yl)butoxy]-diphenylsilane
CID 10439261
tert-butyl-[3-[(2S,3S)-3-methoxyoxan-2-yl]propoxy]-diphenylsilane
CID 23240942
(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 10972716
(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentane-1,4-diol
CID 11783644
(2S,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-6-methylheptane-1,2-diol
CID 71514828
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxepan-3-yl] formate
CID 10949681

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol?
The IUPAC name of (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol (CID 11083332) is (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol.
What is the SMILES notation for (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol?
The canonical SMILES for (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol is C=C(C#CC(C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)C[C@H]1OCCC[C@@H]1O.
What is the InChIKey of (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol?
The InChIKey is DZONCBGURDTTIZ-JDMUDCHHSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-24(21-30-29(33)17-12-20-35-30)18-19-26(34-5)22-25(32)23-36-37(31(2,3)4,27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,25-26,29-30,32-33H,1,12,17,20-23H2,2-5H3/t25-,26?,29-,30+/m0/s1.
What are the key properties of (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol?
(2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol has a molecular weight of 522.76 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-5-methoxy-2-methylideneoct-3-ynyl]oxan-3-ol is sourced from PubChem (CID 11083332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).