[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate

C11H20O7 — CID 10587673

IUPAC[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H20O7/c1-3-4-5(12)18-11-9(16)7(14)6(13)8(15)10(11)17-2/h6-11,13-16H,3-4H2,1-2H3/t6-,7-,8+,9+,10+,11-/m0/s1
InChIKeyJDJPJIQOQZPYDS-LVGGVBNSSA-N
MW264.27 g/mol
LogP-1.83
Rot. Bonds4

About [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate

[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate (PubChem CID 10587673) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
PubChem CID10587673
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H20O7/c1-3-4-5(12)18-11-9(16)7(14)6(13)8(15)10(11)17-2/h6-11,13-16H,3-4H2,1-2H3/t6-,7-,8+,9+,10+,11-/m0/s1
InChIKeyJDJPJIQOQZPYDS-LVGGVBNSSA-N
XLogP-1.83
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate with MolForge

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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
CID 68728955
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
(1S,2S,3S,4S,5R,6R)-5-ethoxy-6-methoxycyclohexane-1,2,3,4-tetrol
CID 44573139
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
(1S,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 7020271
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(2R,3R,4R,5R,6S)-3,5-di(butanoyloxy)-2-methoxy-6-(2-oxopentoxy)oxan-4-yl] butanoate
CID 164735721
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate?
The IUPAC name of [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate (CID 10587673) is [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate is CCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.
What is the InChIKey of [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate?
The InChIKey is JDJPJIQOQZPYDS-LVGGVBNSSA-N. The full InChI is InChI=1S/C11H20O7/c1-3-4-5(12)18-11-9(16)7(14)6(13)8(15)10(11)17-2/h6-11,13-16H,3-4H2,1-2H3/t6-,7-,8+,9+,10+,11-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate?
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate has a molecular weight of 264.27 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate is sourced from PubChem (CID 10587673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).