[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate

C29H54O8Si2 — CID 11284736

IUPAC[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(C)=O)O1
InChIInChI=1S/C29H54O8Si2/c1-20(30)34-24-19-29(17-14-18-33-38(9,10)27(3,4)5)23(37-39(11,12)28(6,7)8)16-13-15-22(32)25(29)26(36-24)35-21(2)31/h23-26H,13-19H2,1-12H3/t23-,24+,25+,26+,29+/m0/s1
InChIKeyBMJPBXYDZFODNB-JKMMNVDNSA-N
MW586.92 g/mol
LogP6.73
Rot. Bonds9

About [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate

[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate (PubChem CID 11284736) has the molecular formula C29H54O8Si2 and a molecular weight of 586.92 g/mol. Its IUPAC name is [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
PubChem CID11284736
Molecular FormulaC29H54O8Si2
Molecular Weight586.92 g/mol
Exact Mass586.34
IUPAC Name[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(C)=O)O1
InChIInChI=1S/C29H54O8Si2/c1-20(30)34-24-19-29(17-14-18-33-38(9,10)27(3,4)5)23(37-39(11,12)28(6,7)8)16-13-15-22(32)25(29)26(36-24)35-21(2)31/h23-26H,13-19H2,1-12H3/t23-,24+,25+,26+,29+/m0/s1
InChIKeyBMJPBXYDZFODNB-JKMMNVDNSA-N
XLogP6.73
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.92
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate with MolForge

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Related Compounds

[(1S,3S,4aS,5S,9aS)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 10893978
[(1S,3S,4aS,5S)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 102016176
[(1S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-ylium-1-yl] acetate
CID 134841255
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754312
2-[2-[2-[[Tert-butyl(dimethyl)silyl]oxymethoxy]-2-oxoethyl]-5-(carboxymethyl)oxan-4-yl]acetic acid
CID 176052418
[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate
CID 10985192
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2-methylpentanoate
CID 44130260
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2-ethylbutanoate
CID 44130974
[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate
CID 102208498

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate?
The IUPAC name of [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate (CID 11284736) is [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate.
What is the SMILES notation for [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate?
The canonical SMILES for [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate is CC(=O)O[C@H]1C[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(C)=O)O1.
What is the InChIKey of [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate?
The InChIKey is BMJPBXYDZFODNB-JKMMNVDNSA-N. The full InChI is InChI=1S/C29H54O8Si2/c1-20(30)34-24-19-29(17-14-18-33-38(9,10)27(3,4)5)23(37-39(11,12)28(6,7)8)16-13-15-22(32)25(29)26(36-24)35-21(2)31/h23-26H,13-19H2,1-12H3/t23-,24+,25+,26+,29+/m0/s1.
What are the key properties of [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate?
[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate has a molecular weight of 586.92 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate is sourced from PubChem (CID 11284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).