(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one

C20H32O3Si — CID 139190998

IUPAC(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
SMILESCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CC1)COCC1=CC(=O)C[C@H]12
InChIInChI=1S/C20H32O3Si/c1-14-7-8-20(13-22-12-15-10-16(21)11-17(15)20)18(9-14)23-24(5,6)19(2,3)4/h9-10,17-18H,7-8,11-13H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyQLUXMSOHQDFGIY-QWFCFKBJSA-N
MW348.56 g/mol
LogP4.65
Rot. Bonds2

About (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one

(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one (PubChem CID 139190998) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one.

Molecular Properties

Compound Name(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
PubChem CID139190998
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
SMILESCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CC1)COCC1=CC(=O)C[C@H]12
InChIInChI=1S/C20H32O3Si/c1-14-7-8-20(13-22-12-15-10-16(21)11-17(15)20)18(9-14)23-24(5,6)19(2,3)4/h9-10,17-18H,7-8,11-13H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyQLUXMSOHQDFGIY-QWFCFKBJSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,5aS,9aR)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3,3a,4,5a,8,9-hexahydrocyclopenta[c]chromen-2-one
CID 16127491
(3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one
CID 102275142
(4aR,5S)-5-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 173570779
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
CID 11026648
(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327565
(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327626
(4S,4aR,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-4,5,6,8a-tetrahydrochromen-3-one
CID 11484173
(5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-4,5a,8,9-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 16127493
(3'S,4R,4aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
CID 66559535
(3'S,4R,4aS)-3'-hydroxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one
CID 66559538
(3aR,5aR,9aS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3,3a,4,5a,8,9-hexahydrocyclopenta[c]chromen-2-one
CID 101561871
(5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4,5a,8,9,9b-hexahydrocyclopenta[c]chromen-2-one
CID 101790118

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The IUPAC name of (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one (CID 139190998) is (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one.
What is the SMILES notation for (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The canonical SMILES for (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one is CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CC1)COCC1=CC(=O)C[C@H]12.
What is the InChIKey of (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
The InChIKey is QLUXMSOHQDFGIY-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-14-7-8-20(13-22-12-15-10-16(21)11-17(15)20)18(9-14)23-24(5,6)19(2,3)4/h9-10,17-18H,7-8,11-13H2,1-6H3/t17-,18-,20-/m1/s1.
What are the key properties of (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one?
(3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one has a molecular weight of 348.56 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,4aR)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-methylspiro[1,3,4a,5-tetrahydrocyclopenta[c]pyran-4,4'-cyclohexene]-6-one is sourced from PubChem (CID 139190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).