[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate

C28H48O8Si — CID 11272686

IUPAC[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate
SMILESCC(=O)OC1[C@H](C(C)C)[C@H]2[C@H](C(C)=O)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]23O[C@]3(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H48O8Si/c1-14(2)22-23-24(18(9)29)35-21(13-32-37(15(3)4,16(5)6)17(7)8)28(23)27(12,36-28)26(34-20(11)31)25(22)33-19(10)30/h14-17,21-26H,13H2,1-12H3/t21-,22-,23+,24+,25?,26+,27-,28+/m1/s1
InChIKeyMCDITEGKCCSUGO-HPPWEWDHSA-N
MW540.77 g/mol
LogP4.83
Rot. Bonds10

About [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate

[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate (PubChem CID 11272686) has the molecular formula C28H48O8Si and a molecular weight of 540.77 g/mol. Its IUPAC name is [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate
PubChem CID11272686
Molecular FormulaC28H48O8Si
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Name[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate
SMILESCC(=O)OC1[C@H](C(C)C)[C@H]2[C@H](C(C)=O)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]23O[C@]3(C)[C@H]1OC(C)=O
InChIInChI=1S/C28H48O8Si/c1-14(2)22-23-24(18(9)29)35-21(13-32-37(15(3)4,16(5)6)17(7)8)28(23)27(12,36-28)26(34-20(11)31)25(22)33-19(10)30/h14-17,21-26H,13H2,1-12H3/t21-,22-,23+,24+,25?,26+,27-,28+/m1/s1
InChIKeyMCDITEGKCCSUGO-HPPWEWDHSA-N
XLogP4.83
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate?
The IUPAC name of [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate (CID 11272686) is [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate.
What is the SMILES notation for [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate?
The canonical SMILES for [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate is CC(=O)OC1[C@H](C(C)C)[C@H]2[C@H](C(C)=O)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]23O[C@]3(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate?
The InChIKey is MCDITEGKCCSUGO-HPPWEWDHSA-N. The full InChI is InChI=1S/C28H48O8Si/c1-14(2)22-23-24(18(9)29)35-21(13-32-37(15(3)4,16(5)6)17(7)8)28(23)27(12,36-28)26(34-20(11)31)25(22)33-19(10)30/h14-17,21-26H,13H2,1-12H3/t21-,22-,23+,24+,25?,26+,27-,28+/m1/s1.
What are the key properties of [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate?
[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate has a molecular weight of 540.77 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate is sourced from PubChem (CID 11272686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).