(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one

C28H38O5Si2 — CID 134840502

IUPAC(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2O[C@](C#C[Si](C)(C)C)(C=C[C@@H]2OCc2ccccc2)[C@]12C=COC2=O
InChIInChI=1S/C28H38O5Si2/c1-26(2,3)35(7,8)33-24-23-22(31-20-21-12-10-9-11-13-21)14-15-27(32-23,17-19-34(4,5)6)28(24)16-18-30-25(28)29/h9-16,18,22-24H,20H2,1-8H3/t22-,23?,24+,27-,28+/m0/s1
InChIKeyJNQJQIIUHLIOFR-HITDYKBWSA-N
MW510.78 g/mol
LogP5.61
Rot. Bonds5

About (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one

(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one (PubChem CID 134840502) has the molecular formula C28H38O5Si2 and a molecular weight of 510.78 g/mol. Its IUPAC name is (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one.

Molecular Properties

Compound Name(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
PubChem CID134840502
Molecular FormulaC28H38O5Si2
Molecular Weight510.78 g/mol
Exact Mass510.23
IUPAC Name(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2O[C@](C#C[Si](C)(C)C)(C=C[C@@H]2OCc2ccccc2)[C@]12C=COC2=O
InChIInChI=1S/C28H38O5Si2/c1-26(2,3)35(7,8)33-24-23-22(31-20-21-12-10-9-11-13-21)14-15-27(32-23,17-19-34(4,5)6)28(24)16-18-30-25(28)29/h9-16,18,22-24H,20H2,1-8H3/t22-,23?,24+,27-,28+/m0/s1
InChIKeyJNQJQIIUHLIOFR-HITDYKBWSA-N
XLogP5.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.78
LogP ≤ 55.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
tert-butyl-dimethyl-[[(1R,2S,5S,7R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]methoxy]silane
CID 11100548
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
CID 139261344
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-phenylmethoxyoxolane-3-carbonitrile
CID 10577122
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The IUPAC name of (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one (CID 134840502) is (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one.
What is the SMILES notation for (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The canonical SMILES for (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one is CC(C)(C)[Si](C)(C)O[C@@H]1C2O[C@](C#C[Si](C)(C)C)(C=C[C@@H]2OCc2ccccc2)[C@]12C=COC2=O.
What is the InChIKey of (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The InChIKey is JNQJQIIUHLIOFR-HITDYKBWSA-N. The full InChI is InChI=1S/C28H38O5Si2/c1-26(2,3)35(7,8)33-24-23-22(31-20-21-12-10-9-11-13-21)14-15-27(32-23,17-19-34(4,5)6)28(24)16-18-30-25(28)29/h9-16,18,22-24H,20H2,1-8H3/t22-,23?,24+,27-,28+/m0/s1.
What are the key properties of (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one has a molecular weight of 510.78 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one is sourced from PubChem (CID 134840502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).