cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate

C28H48O8Si — CID 10530501

IUPACcis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C)(C)[C@H]1C
InChIInChI=1S/C28H48O8Si/c1-11-37(12-2,13-3)17-19-14-27(22(29)33-7,23(30)34-8)15-21(19)20-16-28(24(31)35-9,25(32)36-10)26(5,6)18(20)4/h18-21H,11-17H2,1-10H3/t18-,19-,20+,21-/m0/s1
InChIKeyCHEOGUODBBJOTD-BURNTYAHSA-N
MW540.77 g/mol
LogP4.87
Rot. Bonds10

About cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate

cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate (PubChem CID 10530501) has the molecular formula C28H48O8Si and a molecular weight of 540.77 g/mol. Its IUPAC name is cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate
PubChem CID10530501
Molecular FormulaC28H48O8Si
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Namecis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C)(C)[C@H]1C
InChIInChI=1S/C28H48O8Si/c1-11-37(12-2,13-3)17-19-14-27(22(29)33-7,23(30)34-8)15-21(19)20-16-28(24(31)35-9,25(32)36-10)26(5,6)18(20)4/h18-21H,11-17H2,1-10H3/t18-,19-,20+,21-/m0/s1
InChIKeyCHEOGUODBBJOTD-BURNTYAHSA-N
XLogP4.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate (CID 10530501) is cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate is CC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C)(C)[C@H]1C.
What is the InChIKey of cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is CHEOGUODBBJOTD-BURNTYAHSA-N. The full InChI is InChI=1S/C28H48O8Si/c1-11-37(12-2,13-3)17-19-14-27(22(29)33-7,23(30)34-8)15-21(19)20-16-28(24(31)35-9,25(32)36-10)26(5,6)18(20)4/h18-21H,11-17H2,1-10H3/t18-,19-,20+,21-/m0/s1.
What are the key properties of cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 540.77 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10530501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).