(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione

C25H42O6Si — CID 155618874

IUPAC(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione
SMILESCC(CO[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)O[C@@]23CC4(CC[C@@H](C)[C@@H]2C(=O)C(C)[C@@H]13)OCCO4
InChIInChI=1S/C25H42O6Si/c1-15-9-10-24(28-11-12-29-24)14-25-19(15)21(26)17(3)20(25)18(22(27)31-25)16(2)13-30-32(7,8)23(4,5)6/h15-20H,9-14H2,1-8H3/t15-,16?,17?,18+,19-,20+,25+/m1/s1
InChIKeyYHBZHIOWNNJSPE-GHVWJFPVSA-N
MW466.69 g/mol
LogP4.57
Rot. Bonds4

About (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione

(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione (PubChem CID 155618874) has the molecular formula C25H42O6Si and a molecular weight of 466.69 g/mol. Its IUPAC name is (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione.

Molecular Properties

Compound Name(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione
PubChem CID155618874
Molecular FormulaC25H42O6Si
Molecular Weight466.69 g/mol
Exact Mass466.28
IUPAC Name(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione
SMILESCC(CO[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)O[C@@]23CC4(CC[C@@H](C)[C@@H]2C(=O)C(C)[C@@H]13)OCCO4
InChIInChI=1S/C25H42O6Si/c1-15-9-10-24(28-11-12-29-24)14-25-19(15)21(26)17(3)20(25)18(22(27)31-25)16(2)13-30-32(7,8)23(4,5)6/h15-20H,9-14H2,1-8H3/t15-,16?,17?,18+,19-,20+,25+/m1/s1
InChIKeyYHBZHIOWNNJSPE-GHVWJFPVSA-N
XLogP4.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione?
The IUPAC name of (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione (CID 155618874) is (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione.
What is the SMILES notation for (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione?
The canonical SMILES for (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione is CC(CO[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)O[C@@]23CC4(CC[C@@H](C)[C@@H]2C(=O)C(C)[C@@H]13)OCCO4.
What is the InChIKey of (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione?
The InChIKey is YHBZHIOWNNJSPE-GHVWJFPVSA-N. The full InChI is InChI=1S/C25H42O6Si/c1-15-9-10-24(28-11-12-29-24)14-25-19(15)21(26)17(3)20(25)18(22(27)31-25)16(2)13-30-32(7,8)23(4,5)6/h15-20H,9-14H2,1-8H3/t15-,16?,17?,18+,19-,20+,25+/m1/s1.
What are the key properties of (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione?
(1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione has a molecular weight of 466.69 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S,5'S,8'S,9'R)-4'-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6',9'-dimethylspiro[1,3-dioxolane-2,12'-2-oxatricyclo[6.5.0.01,5]tridecane]-3',7'-dione is sourced from PubChem (CID 155618874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).