(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol

C40H68O6Si2 — CID 135836143

IUPAC(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol
SMILESCC(C)[Si](O[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](O)[C@H](CO)CCOC1CCCCO1)(C(C)C)C(C)C
InChIInChI=1S/C40H68O6Si2/c1-30(2)47(31(3)4,32(5)6)46-37(33(7)39(42)34(29-41)24-27-44-38-23-17-18-26-43-38)25-28-45-48(40(8,9)10,35-19-13-11-14-20-35)36-21-15-12-16-22-36/h11-16,19-22,30-34,37-39,41-42H,17-18,23-29H2,1-10H3/t33-,34-,37+,38?,39-/m0/s1
InChIKeyBHWHMUQLMMTPNG-BICXSAAGSA-N
MW701.15 g/mol
LogP8.05
Rot. Bonds19

About (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol

(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol (PubChem CID 135836143) has the molecular formula C40H68O6Si2 and a molecular weight of 701.15 g/mol. Its IUPAC name is (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol
PubChem CID135836143
Molecular FormulaC40H68O6Si2
Molecular Weight701.15 g/mol
Exact Mass700.46
IUPAC Name(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol
SMILESCC(C)[Si](O[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](O)[C@H](CO)CCOC1CCCCO1)(C(C)C)C(C)C
InChIInChI=1S/C40H68O6Si2/c1-30(2)47(31(3)4,32(5)6)46-37(33(7)39(42)34(29-41)24-27-44-38-23-17-18-26-43-38)25-28-45-48(40(8,9)10,35-19-13-11-14-20-35)36-21-15-12-16-22-36/h11-16,19-22,30-34,37-39,41-42H,17-18,23-29H2,1-10H3/t33-,34-,37+,38?,39-/m0/s1
InChIKeyBHWHMUQLMMTPNG-BICXSAAGSA-N
XLogP8.05
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.15
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,6S,8R,10S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecan-3-ol
CID 175678466
tert-butyl-[19-(oxan-2-yloxy)nonadeca-5,14-diynoxy]-diphenylsilane
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(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 10972716
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455
tert-butyl-[[(1R,2S)-2-[(Z)-5-(oxan-2-yloxy)pent-2-enyl]cyclopropyl]methoxy]-diphenylsilane
CID 166561282
(2S,3R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhexane-1,2,4-triol
CID 162397807
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
CID 15318695
tert-butyl-[(2E)-2-[2-(oxan-2-yloxy)ethylidene]pentoxy]-diphenylsilane
CID 171813189
methyl (2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methyl-3-(oxan-2-yloxy)pentanoate
CID 100984372
tert-butyl-[(Z)-1-(oxan-2-yloxy)-8-trimethylsilyloct-5-en-4-yl]oxy-diphenylsilane
CID 10602504
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[1-(oxan-2-yloxy)cyclopropyl]ethanamine
CID 169181483

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol?
The IUPAC name of (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol (CID 135836143) is (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol.
What is the SMILES notation for (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol?
The canonical SMILES for (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol is CC(C)[Si](O[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](O)[C@H](CO)CCOC1CCCCO1)(C(C)C)C(C)C.
What is the InChIKey of (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol?
The InChIKey is BHWHMUQLMMTPNG-BICXSAAGSA-N. The full InChI is InChI=1S/C40H68O6Si2/c1-30(2)47(31(3)4,32(5)6)46-37(33(7)39(42)34(29-41)24-27-44-38-23-17-18-26-43-38)25-28-45-48(40(8,9)10,35-19-13-11-14-20-35)36-21-15-12-16-22-36/h11-16,19-22,30-34,37-39,41-42H,17-18,23-29H2,1-10H3/t33-,34-,37+,38?,39-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol?
(2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol has a molecular weight of 701.15 g/mol, XLogP of 8.05, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[2-(oxan-2-yloxy)ethyl]-5-tri(propan-2-yl)silyloxyheptane-1,3-diol is sourced from PubChem (CID 135836143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).