trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

C18H30O5 — CID 132918702

IUPACtrans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C18H30O5/c1-11(2)12-9-18(10-13(12)19,14(20)22-16(3,4)5)15(21)23-17(6,7)8/h12-13,19H,1,9-10H2,2-8H3/t12-,13+/m0/s1
InChIKeyMTLRPKGXRMNSNR-QWHCGFSZSA-N
MW326.43 g/mol
LogP3.00
Rot. Bonds3

About trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 132918702) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID132918702
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nametrans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C18H30O5/c1-11(2)12-9-18(10-13(12)19,14(20)22-16(3,4)5)15(21)23-17(6,7)8/h12-13,19H,1,9-10H2,2-8H3/t12-,13+/m0/s1
InChIKeyMTLRPKGXRMNSNR-QWHCGFSZSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 132918702) is trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=C(C)[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is MTLRPKGXRMNSNR-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H30O5/c1-11(2)12-9-18(10-13(12)19,14(20)22-16(3,4)5)15(21)23-17(6,7)8/h12-13,19H,1,9-10H2,2-8H3/t12-,13+/m0/s1.
What are the key properties of trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 326.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 132918702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).