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

C17H30O7 — CID 11187074

IUPACdiethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](O)C(OC(CC)CC)[C@H]1O
InChIInChI=1S/C17H30O7/c1-5-10(6-2)24-15-13(18)11(16(20)22-7-3)9-12(14(15)19)17(21)23-8-4/h10-15,18-19H,5-9H2,1-4H3/t11-,12+,13-,14+,15?
InChIKeyVGFIJQMQMSSTHL-RRIFHVCJSA-N
MW346.42 g/mol
LogP1.04
Rot. Bonds8

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

diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate (PubChem CID 11187074) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
PubChem CID11187074
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namediethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](O)C(OC(CC)CC)[C@H]1O
InChIInChI=1S/C17H30O7/c1-5-10(6-2)24-15-13(18)11(16(20)22-7-3)9-12(14(15)19)17(21)23-8-4/h10-15,18-19H,5-9H2,1-4H3/t11-,12+,13-,14+,15?
InChIKeyVGFIJQMQMSSTHL-RRIFHVCJSA-N
XLogP1.04
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate with MolForge

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Related Compounds

(4S,8aR,11S,12R,12aR)-11,12-dihydroxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 52316124
Methyl 3,4,5-trihydroxycyclohexane-1-carboxylate
CID 247580
cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 46188180
4-hydroxy-3-methoxy-11-methyldecahydro-1H-benzoxecine-1,12-dione
CID 102429717
4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
12-hydroxy-11-methoxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 162862325
2-O-ethyl 6-O-tetradecanoyl-D-glucopyranoside
CID 165360471
(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
CID 138857401
Dioxoosmium;methyl 2,5-diacetyloxy-3,4-dihydroxycyclohexane-1-carboxylate
CID 322792
methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
CID 139189958
(1S,2S,3S,4R,5R)-5-ethoxycarbonyl-2,4-dihydroxy-3-pentan-3-yloxycyclohexane-1-carboxylic acid
CID 11404358
Ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate (CID 11187074) is diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](O)C(OC(CC)CC)[C@H]1O.
What is the InChIKey of diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
The InChIKey is VGFIJQMQMSSTHL-RRIFHVCJSA-N. The full InChI is InChI=1S/C17H30O7/c1-5-10(6-2)24-15-13(18)11(16(20)22-7-3)9-12(14(15)19)17(21)23-8-4/h10-15,18-19H,5-9H2,1-4H3/t11-,12+,13-,14+,15?.
What are the key properties of diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate?
diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3S,4S,6R)-4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11187074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).