methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate

C25H42O7Si2 — CID 71469525

IUPACmethyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O[Si](C)(C)C)C(=O)OC[C@@]3(C)C1=CC(=O)[C@@H]2C
InChIInChI=1S/C25H42O7Si2/c1-16-17(26)12-18-23(5)15-30-21(28)25(23,32-33(7,8)9)19(31-34(10,11)22(2,3)4)13-24(16,18)14-20(27)29-6/h12,16,19H,13-15H2,1-11H3/t16-,19+,23-,24+,25+/m0/s1
InChIKeyBYMNZQUCPPREGK-WTKGBYKGSA-N
MW510.78 g/mol
LogP4.63
Rot. Bonds6

About methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate

methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate (PubChem CID 71469525) has the molecular formula C25H42O7Si2 and a molecular weight of 510.78 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
PubChem CID71469525
Molecular FormulaC25H42O7Si2
Molecular Weight510.78 g/mol
Exact Mass510.25
IUPAC Namemethyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O[Si](C)(C)C)C(=O)OC[C@@]3(C)C1=CC(=O)[C@@H]2C
InChIInChI=1S/C25H42O7Si2/c1-16-17(26)12-18-23(5)15-30-21(28)25(23,32-33(7,8)9)19(31-34(10,11)22(2,3)4)13-24(16,18)14-20(27)29-6/h12,16,19H,13-15H2,1-11H3/t16-,19+,23-,24+,25+/m0/s1
InChIKeyBYMNZQUCPPREGK-WTKGBYKGSA-N
XLogP4.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate (CID 71469525) is methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate is COC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O[Si](C)(C)C)C(=O)OC[C@@]3(C)C1=CC(=O)[C@@H]2C.
What is the InChIKey of methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The InChIKey is BYMNZQUCPPREGK-WTKGBYKGSA-N. The full InChI is InChI=1S/C25H42O7Si2/c1-16-17(26)12-18-23(5)15-30-21(28)25(23,32-33(7,8)9)19(31-34(10,11)22(2,3)4)13-24(16,18)14-20(27)29-6/h12,16,19H,13-15H2,1-11H3/t16-,19+,23-,24+,25+/m0/s1.
What are the key properties of methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate has a molecular weight of 510.78 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate is sourced from PubChem (CID 71469525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).