(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid

C17H30O7 — CID 102409361

IUPAC(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](OC)[C@H](OC(CC)CC)[C@@H]1OC
InChIInChI=1S/C17H30O7/c1-6-10(7-2)24-15-13(21-4)11(16(18)19)9-12(14(15)22-5)17(20)23-8-3/h10-15H,6-9H2,1-5H3,(H,18,19)/t11-,12+,13-,14+,15-/m0/s1
InChIKeyMXVUPGOMUDDRJL-ZQNQSHIBSA-N
MW346.42 g/mol
LogP1.87
Rot. Bonds9

About (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid

(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid (PubChem CID 102409361) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
PubChem CID102409361
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](OC)[C@H](OC(CC)CC)[C@@H]1OC
InChIInChI=1S/C17H30O7/c1-6-10(7-2)24-15-13(21-4)11(16(18)19)9-12(14(15)22-5)17(20)23-8-3/h10-15H,6-9H2,1-5H3,(H,18,19)/t11-,12+,13-,14+,15-/m0/s1
InChIKeyMXVUPGOMUDDRJL-ZQNQSHIBSA-N
XLogP1.87
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid (CID 102409361) is (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid is CCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](OC)[C@H](OC(CC)CC)[C@@H]1OC.
What is the InChIKey of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The InChIKey is MXVUPGOMUDDRJL-ZQNQSHIBSA-N. The full InChI is InChI=1S/C17H30O7/c1-6-10(7-2)24-15-13(21-4)11(16(18)19)9-12(14(15)22-5)17(20)23-8-3/h10-15H,6-9H2,1-5H3,(H,18,19)/t11-,12+,13-,14+,15-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 102409361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).