ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate

C30H58O6Si2 — CID 134969622

IUPACethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]1(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1)O2
InChIInChI=1S/C30H58O6Si2/c1-16-32-26(31)29-17-22(29)25(35-38(14,15)28(9,10)11)21(5)30(36-29)18-23(20(4)24(33-30)19(2)3)34-37(12,13)27(6,7)8/h19-25H,16-18H2,1-15H3/t20-,21-,22-,23+,24+,25-,29-,30-/m0/s1
InChIKeyIXPITEOHDGZPDC-ARJBPAKCSA-N
MW570.96 g/mol
LogP7.53
Rot. Bonds7

About ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate

ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate (PubChem CID 134969622) has the molecular formula C30H58O6Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate
PubChem CID134969622
Molecular FormulaC30H58O6Si2
Molecular Weight570.96 g/mol
Exact Mass570.38
IUPAC Nameethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]1(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1)O2
InChIInChI=1S/C30H58O6Si2/c1-16-32-26(31)29-17-22(29)25(35-38(14,15)28(9,10)11)21(5)30(36-29)18-23(20(4)24(33-30)19(2)3)34-37(12,13)27(6,7)8/h19-25H,16-18H2,1-15H3/t20-,21-,22-,23+,24+,25-,29-,30-/m0/s1
InChIKeyIXPITEOHDGZPDC-ARJBPAKCSA-N
XLogP7.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate with MolForge

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Related Compounds

Methyl (3r,5r)-5-{[t-butyl(dimethyl)silyl]-oxy}-6-[(7r)-5,5-dimethyl-4,6-dioxaspiro[2.5]oct-7-yl]-3-methylhexanoate
CID 129758728
6-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-one
CID 134974004
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
tert-butyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155725545
tert-butyl 2-[3-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 173899824
7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10531212
1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10626107
butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10937200
ethyl (1R,2S,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-5,8,10-trioxatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 11069112
[(1R,2S,4S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-methoxy-5-oxopentan-2-yl] acetate
CID 11159092
1-[(1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-yl]ethanone
CID 11827661
ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 101270026

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate?
The IUPAC name of ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate (CID 134969622) is ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate is CCOC(=O)[C@]12C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]1(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1)O2.
What is the InChIKey of ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate?
The InChIKey is IXPITEOHDGZPDC-ARJBPAKCSA-N. The full InChI is InChI=1S/C30H58O6Si2/c1-16-32-26(31)29-17-22(29)25(35-38(14,15)28(9,10)11)21(5)30(36-29)18-23(20(4)24(33-30)19(2)3)34-37(12,13)27(6,7)8/h19-25H,16-18H2,1-15H3/t20-,21-,22-,23+,24+,25-,29-,30-/m0/s1.
What are the key properties of ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate?
ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate has a molecular weight of 570.96 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate is sourced from PubChem (CID 134969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).