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

C29H56O5Si2 — CID 11827661

IUPAC1-[(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
SMILESCC(=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/C29H56O5Si2/c1-18(2)24-19(3)23(32-35(12,13)26(6,7)8)17-29(31-24)20(4)25(33-36(14,15)27(9,10)11)22-16-28(22,34-29)21(5)30/h18-20,22-25H,16-17H2,1-15H3/t19-,20-,22-,23+,24+,25-,28+,29-/m0/s1
InChIKeyATPDHQJLXANITN-WJPHAZSISA-N
MW540.93 g/mol
LogP7.56
Rot. Bonds6

About 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

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 (PubChem CID 11827661) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11827661
Molecular FormulaC29H56O5Si2
Molecular Weight540.93 g/mol
Exact Mass540.37
IUPAC Name1-[(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
SMILESCC(=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/C29H56O5Si2/c1-18(2)24-19(3)23(32-35(12,13)26(6,7)8)17-29(31-24)20(4)25(33-36(14,15)27(9,10)11)22-16-28(22,34-29)21(5)30/h18-20,22-25H,16-17H2,1-15H3/t19-,20-,22-,23+,24+,25-,28+,29-/m0/s1
InChIKeyATPDHQJLXANITN-WJPHAZSISA-N
XLogP7.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10937200
1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone
CID 11017019
(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one
CID 11727200
(1R,3R,5R)-3-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 21573579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=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 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?
The InChIKey is ATPDHQJLXANITN-WJPHAZSISA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-18(2)24-19(3)23(32-35(12,13)26(6,7)8)17-29(31-24)20(4)25(33-36(14,15)27(9,10)11)22-16-28(22,34-29)21(5)30/h18-20,22-25H,16-17H2,1-15H3/t19-,20-,22-,23+,24+,25-,28+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.93 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11827661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).