methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate

C22H38O5Si — CID 25104916

IUPACmethyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate
SMILESCOC(=O)C1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12COC(C)(C)O2
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(8,9)26-17-11-10-16-21(17,6)13-12-15(18(23)24-7)22(16)14-25-20(4,5)27-22/h12,16-17H,10-11,13-14H2,1-9H3/t16-,17+,21+,22-/m1/s1
InChIKeyTVFVSOPAMFUDDF-XKPGHWPRSA-N
MW410.63 g/mol
LogP4.82
Rot. Bonds3

About methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate

methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate (PubChem CID 25104916) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate
PubChem CID25104916
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Namemethyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate
SMILESCOC(=O)C1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12COC(C)(C)O2
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(8,9)26-17-11-10-16-21(17,6)13-12-15(18(23)24-7)22(16)14-25-20(4,5)27-22/h12,16-17H,10-11,13-14H2,1-9H3/t16-,17+,21+,22-/m1/s1
InChIKeyTVFVSOPAMFUDDF-XKPGHWPRSA-N
XLogP4.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate with MolForge

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Related Compounds

(3aS,8S,9R,9aS)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 134941961
(1R,2S,9S,10S,15R)-2,15-dimethyl-10-trimethylsilyloxy-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-en-5-one
CID 168305170
[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
CID 134573194
methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate
CID 10994751
[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate
CID 11296127
(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde
CID 25104917
(4R,7R,8S,9R,11S)-11-hydroxy-9-methyl-8-triethylsilyloxy-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 132553834
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[5-[4-[5-(1-ethoxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
CID 163066834
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
CID 163066835

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate?
The IUPAC name of methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate (CID 25104916) is methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate.
What is the SMILES notation for methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate?
The canonical SMILES for methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate is COC(=O)C1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@]12COC(C)(C)O2.
What is the InChIKey of methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate?
The InChIKey is TVFVSOPAMFUDDF-XKPGHWPRSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-19(2,3)28(8,9)26-17-11-10-16-21(17,6)13-12-15(18(23)24-7)22(16)14-25-20(4,5)27-22/h12,16-17H,10-11,13-14H2,1-9H3/t16-,17+,21+,22-/m1/s1.
What are the key properties of methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate?
methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate has a molecular weight of 410.63 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carboxylate is sourced from PubChem (CID 25104916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).