trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate

C22H42O5Si — CID 10549739

IUPACtrans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](OC)C1(C)C
InChIInChI=1S/C22H42O5Si/c1-14(2)28(15(3)4,16(5)6)13-17-12-18(25-9)21(7,8)22(17,19(23)26-10)20(24)27-11/h14-18H,12-13H2,1-11H3/t17-,18-/m1/s1
InChIKeyXGUKVVZYHAWABW-QZTJIDSGSA-N
MW414.66 g/mol
LogP5.06
Rot. Bonds8

About trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate

trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10549739) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
PubChem CID10549739
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Nametrans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](OC)C1(C)C
InChIInChI=1S/C22H42O5Si/c1-14(2)28(15(3)4,16(5)6)13-17-12-18(25-9)21(7,8)22(17,19(23)26-10)20(24)27-11/h14-18H,12-13H2,1-11H3/t17-,18-/m1/s1
InChIKeyXGUKVVZYHAWABW-QZTJIDSGSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate (CID 10549739) is trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](OC)C1(C)C.
What is the InChIKey of trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is XGUKVVZYHAWABW-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-14(2)28(15(3)4,16(5)6)13-17-12-18(25-9)21(7,8)22(17,19(23)26-10)20(24)27-11/h14-18H,12-13H2,1-11H3/t17-,18-/m1/s1.
What are the key properties of trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 414.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10549739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).