methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate

C29H48O7Si — CID 11049788

IUPACmethyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate
SMILESCCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2(OCCO2)[C@H]31
InChIInChI=1S/C29H48O7Si/c1-9-32-21-15-18-11-10-12-19-23(18)26(35-21)24(27(30)31-6)22-17(2)20(36-37(7,8)28(3,4)5)16-29(25(19)22)33-13-14-34-29/h17-18,20-22,24-26H,9-16H2,1-8H3/t17-,18+,20+,21+,22-,24-,25-,26+/m1/s1
InChIKeyLWWBASCDVCOLQX-NKVJPEOSSA-N
MW536.78 g/mol
LogP5.44
Rot. Bonds5

About methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate

methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate (PubChem CID 11049788) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate
PubChem CID11049788
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Namemethyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate
SMILESCCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2(OCCO2)[C@H]31
InChIInChI=1S/C29H48O7Si/c1-9-32-21-15-18-11-10-12-19-23(18)26(35-21)24(27(30)31-6)22-17(2)20(36-37(7,8)28(3,4)5)16-29(25(19)22)33-13-14-34-29/h17-18,20-22,24-26H,9-16H2,1-8H3/t17-,18+,20+,21+,22-,24-,25-,26+/m1/s1
InChIKeyLWWBASCDVCOLQX-NKVJPEOSSA-N
XLogP5.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate?
The IUPAC name of methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate (CID 11049788) is methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate.
What is the SMILES notation for methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate?
The canonical SMILES for methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate is CCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@H](C(=O)OC)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2(OCCO2)[C@H]31.
What is the InChIKey of methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate?
The InChIKey is LWWBASCDVCOLQX-NKVJPEOSSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-9-32-21-15-18-11-10-12-19-23(18)26(35-21)24(27(30)31-6)22-17(2)20(36-37(7,8)28(3,4)5)16-29(25(19)22)33-13-14-34-29/h17-18,20-22,24-26H,9-16H2,1-8H3/t17-,18+,20+,21+,22-,24-,25-,26+/m1/s1.
What are the key properties of methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate?
methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate has a molecular weight of 536.78 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,5'S,6'S,7'S,8'R,9'R,11'S,13'S)-5'-[tert-butyl(dimethyl)silyl]oxy-11'-ethoxy-6'-methylspiro[1,3-dioxolane-2,3'-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene]-8'-carboxylate is sourced from PubChem (CID 11049788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).