diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate

C19H34O7 — CID 11234186

IUPACdiethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](OC)C(OC(CC)CC)[C@H]1OC
InChIInChI=1S/C19H34O7/c1-7-12(8-2)26-17-15(22-5)13(18(20)24-9-3)11-14(16(17)23-6)19(21)25-10-4/h12-17H,7-11H2,1-6H3/t13-,14+,15-,16+,17?
InChIKeySTPNFHOOOLUVDE-SJJOOFSGSA-N
MW374.47 g/mol
LogP2.35
Rot. Bonds10

About diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate

diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate (PubChem CID 11234186) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
PubChem CID11234186
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Namediethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](OC)C(OC(CC)CC)[C@H]1OC
InChIInChI=1S/C19H34O7/c1-7-12(8-2)26-17-15(22-5)13(18(20)24-9-3)11-14(16(17)23-6)19(21)25-10-4/h12-17H,7-11H2,1-6H3/t13-,14+,15-,16+,17?
InChIKeySTPNFHOOOLUVDE-SJJOOFSGSA-N
XLogP2.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate (CID 11234186) is diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](OC)C(OC(CC)CC)[C@H]1OC.
What is the InChIKey of diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The InChIKey is STPNFHOOOLUVDE-SJJOOFSGSA-N. The full InChI is InChI=1S/C19H34O7/c1-7-12(8-2)26-17-15(22-5)13(18(20)24-9-3)11-14(16(17)23-6)19(21)25-10-4/h12-17H,7-11H2,1-6H3/t13-,14+,15-,16+,17?.
What are the key properties of diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,3R,4R,6S)-4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11234186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).