(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one

C31H34Cl2O5Si — CID 164935263

IUPAC(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one
SMILESCOC1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H](OCc2ccccc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H34Cl2O5Si/c1-29(2,3)39(23-16-10-6-11-17-23,24-18-12-7-13-19-24)38-26-27(36-21-22-14-8-5-9-15-22)30(37-28(26)35-4)20-25(34)31(30,32)33/h5-19,26-28H,20-21H2,1-4H3/t26?,27-,28?,30+/m1/s1
InChIKeyJFVVOSLAQIAJSH-LXCSTLNQSA-N
MW585.60 g/mol
LogP5.41
Rot. Bonds8

About (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one

(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one (PubChem CID 164935263) has the molecular formula C31H34Cl2O5Si and a molecular weight of 585.60 g/mol. Its IUPAC name is (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one.

Molecular Properties

Compound Name(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one
PubChem CID164935263
Molecular FormulaC31H34Cl2O5Si
Molecular Weight585.60 g/mol
Exact Mass584.16
IUPAC Name(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one
SMILESCOC1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H](OCc2ccccc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H34Cl2O5Si/c1-29(2,3)39(23-16-10-6-11-17-23,24-18-12-7-13-19-24)38-26-27(36-21-22-14-8-5-9-15-22)30(37-28(26)35-4)20-25(34)31(30,32)33/h5-19,26-28H,20-21H2,1-4H3/t26?,27-,28?,30+/m1/s1
InChIKeyJFVVOSLAQIAJSH-LXCSTLNQSA-N
XLogP5.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
CID 167678407
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
CID 91298006
CID 91298006
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(3R,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-ol
CID 164669991
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
tert-butyl-[[(2R,3R,4S,5R,6S)-3-[(R)-deuterio(phenyl)methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 56641791
(3R,3aS,4R,6aR)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol;[(3R,3aS,4R,6aR)-3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy-tert-butyl-diphenylsilane
CID 160925208
(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
(3R,4S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol;(3R,4S,6S)-2-ethyl-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol
CID 91336528
tert-butyl-diphenyl-[[(1S,4R,7R)-7-phenylmethoxy-2-oxabicyclo[2.2.1]hept-5-en-1-yl]methoxy]silane
CID 59638511
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxymethyl)oxolane-2,4-diol
CID 101473888

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one?
The IUPAC name of (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one (CID 164935263) is (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one.
What is the SMILES notation for (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one?
The canonical SMILES for (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one is COC1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H](OCc2ccccc2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one?
The InChIKey is JFVVOSLAQIAJSH-LXCSTLNQSA-N. The full InChI is InChI=1S/C31H34Cl2O5Si/c1-29(2,3)39(23-16-10-6-11-17-23,24-18-12-7-13-19-24)38-26-27(36-21-22-14-8-5-9-15-22)30(37-28(26)35-4)20-25(34)31(30,32)33/h5-19,26-28H,20-21H2,1-4H3/t26?,27-,28?,30+/m1/s1.
What are the key properties of (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one?
(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one has a molecular weight of 585.60 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one is sourced from PubChem (CID 164935263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).