trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate

C20H28O5Si — CID 101021977

IUPACtrans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1O[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H28O5Si/c1-6-10-15-13-20(18(21)23-2,19(22)24-3)14-17(15)25-26(4,5)16-11-8-7-9-12-16/h6-9,11-12,15,17H,1,10,13-14H2,2-5H3/t15-,17+/m1/s1
InChIKeyFCDCXFCMYNHAPE-WBVHZDCISA-N
MW376.53 g/mol
LogP2.80
Rot. Bonds7

About trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate (PubChem CID 101021977) has the molecular formula C20H28O5Si and a molecular weight of 376.53 g/mol. Its IUPAC name is trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
PubChem CID101021977
Molecular FormulaC20H28O5Si
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Nametrans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1O[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H28O5Si/c1-6-10-15-13-20(18(21)23-2,19(22)24-3)14-17(15)25-26(4,5)16-11-8-7-9-12-16/h6-9,11-12,15,17H,1,10,13-14H2,2-5H3/t15-,17+/m1/s1
InChIKeyFCDCXFCMYNHAPE-WBVHZDCISA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate (CID 101021977) is trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate is C=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1O[Si](C)(C)c1ccccc1.
What is the InChIKey of trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The InChIKey is FCDCXFCMYNHAPE-WBVHZDCISA-N. The full InChI is InChI=1S/C20H28O5Si/c1-6-10-15-13-20(18(21)23-2,19(22)24-3)14-17(15)25-26(4,5)16-11-8-7-9-12-16/h6-9,11-12,15,17H,1,10,13-14H2,2-5H3/t15-,17+/m1/s1.
What are the key properties of trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate has a molecular weight of 376.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101021977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).