methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate

C22H40O5Si — CID 10573744

IUPACmethyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C22H40O5Si/c1-20(2,3)28(6,7)27-18-10-8-16-17(9-11-19(23)24-5)22(25-14-15-26-22)13-12-21(16,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18-,21-/m0/s1
InChIKeyGNUQNHFYGYMNRR-NTLWEQJWSA-N
MW412.64 g/mol
LogP4.90
Rot. Bonds5

About methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate

methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate (PubChem CID 10573744) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate
PubChem CID10573744
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Namemethyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C22H40O5Si/c1-20(2,3)28(6,7)27-18-10-8-16-17(9-11-19(23)24-5)22(25-14-15-26-22)13-12-21(16,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18-,21-/m0/s1
InChIKeyGNUQNHFYGYMNRR-NTLWEQJWSA-N
XLogP4.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate?
The IUPAC name of methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate (CID 10573744) is methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate.
What is the SMILES notation for methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate?
The canonical SMILES for methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate is COC(=O)CC[C@H]1[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate?
The InChIKey is GNUQNHFYGYMNRR-NTLWEQJWSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-20(2,3)28(6,7)27-18-10-8-16-17(9-11-19(23)24-5)22(25-14-15-26-22)13-12-21(16,18)4/h16-18H,8-15H2,1-7H3/t16-,17-,18-,21-/m0/s1.
What are the key properties of methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate?
methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate has a molecular weight of 412.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate is sourced from PubChem (CID 10573744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).