(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one

C20H36O4Si — CID 102240433

IUPAC(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one
SMILES[2H]C1CC(=O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C2(C1)OCCO2
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m1/s1/i7D/t7?,16-,17-,19-
InChIKeyDIFCYYVYZWJDEX-WKCJAZFLSA-N
MW369.60 g/mol
LogP4.68
Rot. Bonds2

About (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one

(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one (PubChem CID 102240433) has the molecular formula C20H36O4Si and a molecular weight of 369.60 g/mol. Its IUPAC name is (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one.

Molecular Properties

Compound Name(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one
PubChem CID102240433
Molecular FormulaC20H36O4Si
Molecular Weight369.60 g/mol
Exact Mass369.24
IUPAC Name(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one
SMILES[2H]C1CC(=O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C2(C1)OCCO2
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m1/s1/i7D/t7?,16-,17-,19-
InChIKeyDIFCYYVYZWJDEX-WKCJAZFLSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one?
The IUPAC name of (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one (CID 102240433) is (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one.
What is the SMILES notation for (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one?
The canonical SMILES for (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one is [2H]C1CC(=O)C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C2(C1)OCCO2.
What is the InChIKey of (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one?
The InChIKey is DIFCYYVYZWJDEX-WKCJAZFLSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m1/s1/i7D/t7?,16-,17-,19-.
What are the key properties of (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one?
(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one has a molecular weight of 369.60 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one is sourced from PubChem (CID 102240433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).