(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol

C7H11IO4 — CID 139094887

IUPAC(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol
SMILESCO[C@@H]1C=C(I)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11IO4/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2,4-7,9-11H,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyQCPTZYVQBTYTFK-MVIOUDGNSA-N
MW286.07 g/mol
LogP-0.58
Rot. Bonds1

About (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol

(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol (PubChem CID 139094887) has the molecular formula C7H11IO4 and a molecular weight of 286.07 g/mol. Its IUPAC name is (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol
PubChem CID139094887
Molecular FormulaC7H11IO4
Molecular Weight286.07 g/mol
Exact Mass285.97
IUPAC Name(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol
SMILESCO[C@@H]1C=C(I)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11IO4/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2,4-7,9-11H,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyQCPTZYVQBTYTFK-MVIOUDGNSA-N
XLogP-0.58
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

6-methoxycyclohex-4-ene-1,2,3-triol
CID 85238693
(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
CID 89099024
6-methoxy-3-methylcyclohexa-2,4-dien-1-ol
CID 89265152
(4R,5S,6R,7S)-7-methoxy-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-4,5,6-triol
CID 102188931
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
CID 102366300
(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
CID 10925049
2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile
CID 130146776
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
(1S,2S,3R,4R)-5-methylcyclohex-5-ene-1,2,3,4-tetrol
CID 16749493
(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol
CID 72698113
(2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one
CID 5325835
(2R,3S)-3,4-dihydroxy-2-methoxy-3,6-dihydro-2H-pyran-6-carboxylic acid
CID 126728521

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol (CID 139094887) is (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol is CO[C@@H]1C=C(I)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol?
The InChIKey is QCPTZYVQBTYTFK-MVIOUDGNSA-N. The full InChI is InChI=1S/C7H11IO4/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2,4-7,9-11H,1H3/t4-,5-,6+,7-/m1/s1.
What are the key properties of (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol?
(1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol has a molecular weight of 286.07 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R)-4-iodo-6-methoxycyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 139094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).