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

C15H26O7 — CID 11404358

IUPAC(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@H](OC(CC)CC)[C@@H]1O
InChIInChI=1S/C15H26O7/c1-4-8(5-2)22-13-11(16)9(14(18)19)7-10(12(13)17)15(20)21-6-3/h8-13,16-17H,4-7H2,1-3H3,(H,18,19)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyIUPFOTGDTWSNMP-OFTGVCEQSA-N
MW318.37 g/mol
LogP0.57
Rot. Bonds7

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

(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid (PubChem CID 11404358) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
PubChem CID11404358
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@H](OC(CC)CC)[C@@H]1O
InChIInChI=1S/C15H26O7/c1-4-8(5-2)22-13-11(16)9(14(18)19)7-10(12(13)17)15(20)21-6-3/h8-13,16-17H,4-7H2,1-3H3,(H,18,19)/t9-,10+,11-,12+,13-/m0/s1
InChIKeyIUPFOTGDTWSNMP-OFTGVCEQSA-N
XLogP0.57
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid (CID 11404358) is (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid is CCOC(=O)[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@H](OC(CC)CC)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
The InChIKey is IUPFOTGDTWSNMP-OFTGVCEQSA-N. The full InChI is InChI=1S/C15H26O7/c1-4-8(5-2)22-13-11(16)9(14(18)19)7-10(12(13)17)15(20)21-6-3/h8-13,16-17H,4-7H2,1-3H3,(H,18,19)/t9-,10+,11-,12+,13-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid?
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 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-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 11404358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).