(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione

C10H14O9 — CID 91220418

IUPAC(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione
SMILESO=C1C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1O
InChIInChI=1S/C10H14O9/c11-2-4(13)7(16)9(18)10(19)5(14)1-3(12)6(15)8(10)17/h3-4,7,9,11-13,16,18-19H,1-2H2/t3?,4-,7-,9+,10+/m1/s1
InChIKeyLJMCFDRMHJPNMY-RNCWLVEMSA-N
MW278.21 g/mol
LogP-4.74
Rot. Bonds4

About (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione

(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione (PubChem CID 91220418) has the molecular formula C10H14O9 and a molecular weight of 278.21 g/mol. Its IUPAC name is (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione.

Molecular Properties

Compound Name(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione
PubChem CID91220418
Molecular FormulaC10H14O9
Molecular Weight278.21 g/mol
Exact Mass278.06
IUPAC Name(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione
SMILESO=C1C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1O
InChIInChI=1S/C10H14O9/c11-2-4(13)7(16)9(18)10(19)5(14)1-3(12)6(15)8(10)17/h3-4,7,9,11-13,16,18-19H,1-2H2/t3?,4-,7-,9+,10+/m1/s1
InChIKeyLJMCFDRMHJPNMY-RNCWLVEMSA-N
XLogP-4.74
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.21
LogP ≤ 5-4.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione with MolForge

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Related Compounds

2-hydroxy-2-[(1S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolane-4,5-dione
CID 154724110
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
cyclohexane-1,2,3,4,5,6-hexol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 88608048
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87928323
(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 141491100
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 131719636
(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one
CID 158370527

Frequently Asked Questions

What is the IUPAC name of (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione?
The IUPAC name of (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione (CID 91220418) is (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione.
What is the SMILES notation for (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione?
The canonical SMILES for (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione is O=C1C(=O)[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1O.
What is the InChIKey of (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione?
The InChIKey is LJMCFDRMHJPNMY-RNCWLVEMSA-N. The full InChI is InChI=1S/C10H14O9/c11-2-4(13)7(16)9(18)10(19)5(14)1-3(12)6(15)8(10)17/h3-4,7,9,11-13,16,18-19H,1-2H2/t3?,4-,7-,9+,10+/m1/s1.
What are the key properties of (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione?
(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione has a molecular weight of 278.21 g/mol, XLogP of -4.74, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione is sourced from PubChem (CID 91220418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).