ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate

C32H48O6Si — CID 134849749

IUPACethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C12CC(O[Si](C)(C)C(C)(C)C)C3([C@H]1COCc1ccccc1)C1(CCC[C@@]23C)OCCO1
InChIInChI=1S/C32H48O6Si/c1-8-35-27(33)15-18-30-21-26(38-39(6,7)28(2,3)4)32(25(30)23-34-22-24-13-10-9-11-14-24)29(30,5)16-12-17-31(32)36-19-20-37-31/h9-11,13-15,18,25-26H,8,12,16-17,19-23H2,1-7H3/b18-15+/t25-,26?,29-,30?,32?/m0/s1
InChIKeyURCGJDZNSMPJDR-INSVNFCPSA-N
MW556.82 g/mol
LogP6.65
Rot. Bonds9

About ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate

ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate (PubChem CID 134849749) has the molecular formula C32H48O6Si and a molecular weight of 556.82 g/mol. Its IUPAC name is ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate
PubChem CID134849749
Molecular FormulaC32H48O6Si
Molecular Weight556.82 g/mol
Exact Mass556.32
IUPAC Nameethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C12CC(O[Si](C)(C)C(C)(C)C)C3([C@H]1COCc1ccccc1)C1(CCC[C@@]23C)OCCO1
InChIInChI=1S/C32H48O6Si/c1-8-35-27(33)15-18-30-21-26(38-39(6,7)28(2,3)4)32(25(30)23-34-22-24-13-10-9-11-14-24)29(30,5)16-12-17-31(32)36-19-20-37-31/h9-11,13-15,18,25-26H,8,12,16-17,19-23H2,1-7H3/b18-15+/t25-,26?,29-,30?,32?/m0/s1
InChIKeyURCGJDZNSMPJDR-INSVNFCPSA-N
XLogP6.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate (CID 134849749) is ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate is CCOC(=O)/C=C/C12CC(O[Si](C)(C)C(C)(C)C)C3([C@H]1COCc1ccccc1)C1(CCC[C@@]23C)OCCO1.
What is the InChIKey of ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate?
The InChIKey is URCGJDZNSMPJDR-INSVNFCPSA-N. The full InChI is InChI=1S/C32H48O6Si/c1-8-35-27(33)15-18-30-21-26(38-39(6,7)28(2,3)4)32(25(30)23-34-22-24-13-10-9-11-14-24)29(30,5)16-12-17-31(32)36-19-20-37-31/h9-11,13-15,18,25-26H,8,12,16-17,19-23H2,1-7H3/b18-15+/t25-,26?,29-,30?,32?/m0/s1.
What are the key properties of ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate?
ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate has a molecular weight of 556.82 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate is sourced from PubChem (CID 134849749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).