cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate

C20H34O5 — CID 127053522

IUPACcis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate
SMILESCC(C)[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC[C@@H]1C=O
InChIInChI=1S/C20H34O5/c1-13(2)15-11-20(10-9-14(15)12-21,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1
InChIKeyFFLJUHLFZVLCKX-HUUCEWRRSA-N
MW354.49 g/mol
LogP3.93
Rot. Bonds4

About cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate

cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate (PubChem CID 127053522) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate
PubChem CID127053522
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namecis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate
SMILESCC(C)[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC[C@@H]1C=O
InChIInChI=1S/C20H34O5/c1-13(2)15-11-20(10-9-14(15)12-21,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1
InChIKeyFFLJUHLFZVLCKX-HUUCEWRRSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate (CID 127053522) is cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate is CC(C)[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC[C@@H]1C=O.
What is the InChIKey of cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate?
The InChIKey is FFLJUHLFZVLCKX-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)15-11-20(10-9-14(15)12-21,16(22)24-18(3,4)5)17(23)25-19(6,7)8/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate?
cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate has a molecular weight of 354.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ditert-butyl (3R,4S)-4-formyl-3-propan-2-ylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 127053522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).