trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate

C31H42O5Si — CID 74765966

IUPACtrans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)Oc2ccccc2)(C(=O)Oc2ccccc2)C[C@]1(C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H42O5Si/c1-9-25-20-31(28(32)34-26-16-12-10-13-17-26,29(33)35-27-18-14-11-15-19-27)21-30(25,8)36-37(22(2)3,23(4)5)24(6)7/h9-19,22-25H,1,20-21H2,2-8H3/t25-,30-/m0/s1
InChIKeyCUVZQGHYCCSRNB-QCDSWUKFSA-N
MW522.76 g/mol
LogP7.73
Rot. Bonds10

About trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate

trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate (PubChem CID 74765966) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
PubChem CID74765966
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Nametrans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)Oc2ccccc2)(C(=O)Oc2ccccc2)C[C@]1(C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H42O5Si/c1-9-25-20-31(28(32)34-26-16-12-10-13-17-26,29(33)35-27-18-14-11-15-19-27)21-30(25,8)36-37(22(2)3,23(4)5)24(6)7/h9-19,22-25H,1,20-21H2,2-8H3/t25-,30-/m0/s1
InChIKeyCUVZQGHYCCSRNB-QCDSWUKFSA-N
XLogP7.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate (CID 74765966) is trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)Oc2ccccc2)(C(=O)Oc2ccccc2)C[C@]1(C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?
The InChIKey is CUVZQGHYCCSRNB-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-9-25-20-31(28(32)34-26-16-12-10-13-17-26,29(33)35-27-18-14-11-15-19-27)21-30(25,8)36-37(22(2)3,23(4)5)24(6)7/h9-19,22-25H,1,20-21H2,2-8H3/t25-,30-/m0/s1.
What are the key properties of trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?
trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate has a molecular weight of 522.76 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diphenyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 74765966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).