methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate

C22H38O4Si — CID 10982126

IUPACmethyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate
SMILESC=C[C@H]1[C@@H](C(=O)OC)[C@@H]2CC[C@@H](O)C12/C=C/CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-8-16-19(20(24)25-5)17-12-13-18(23)22(16,17)14-10-9-11-15-26-27(6,7)21(2,3)4/h8,10,14,16-19,23H,1,9,11-13,15H2,2-7H3/b14-10+/t16-,17-,18+,19+,22?/m0/s1
InChIKeyOVCKNTXOYPCBSP-ZDKCEWGKSA-N
MW394.63 g/mol
LogP4.71
Rot. Bonds8

About methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate

methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 10982126) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate
PubChem CID10982126
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Namemethyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate
SMILESC=C[C@H]1[C@@H](C(=O)OC)[C@@H]2CC[C@@H](O)C12/C=C/CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-8-16-19(20(24)25-5)17-12-13-18(23)22(16,17)14-10-9-11-15-26-27(6,7)21(2,3)4/h8,10,14,16-19,23H,1,9,11-13,15H2,2-7H3/b14-10+/t16-,17-,18+,19+,22?/m0/s1
InChIKeyOVCKNTXOYPCBSP-ZDKCEWGKSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate (CID 10982126) is methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate is C=C[C@H]1[C@@H](C(=O)OC)[C@@H]2CC[C@@H](O)C12/C=C/CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is OVCKNTXOYPCBSP-ZDKCEWGKSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-8-16-19(20(24)25-5)17-12-13-18(23)22(16,17)14-10-9-11-15-26-27(6,7)21(2,3)4/h8,10,14,16-19,23H,1,9,11-13,15H2,2-7H3/b14-10+/t16-,17-,18+,19+,22?/m0/s1.
What are the key properties of methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate?
methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 10982126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).