(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one

C9H11IO5 — CID 10358991

IUPAC(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
SMILESCO[C@@H]1O[C@@H]2C=CC(=O)O[C@@H]2[C@H](O)[C@H]1I
InChIInChI=1S/C9H11IO5/c1-13-9-6(10)7(12)8-4(14-9)2-3-5(11)15-8/h2-4,6-9,12H,1H3/t4-,6-,7-,8+,9-/m1/s1
InChIKeyLDPWXXWLMAXUMT-MULGLODXSA-N
MW326.09 g/mol
LogP0.00
Rot. Bonds1

About (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one

(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one (PubChem CID 10358991) has the molecular formula C9H11IO5 and a molecular weight of 326.09 g/mol. Its IUPAC name is (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one.

Molecular Properties

Compound Name(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
PubChem CID10358991
Molecular FormulaC9H11IO5
Molecular Weight326.09 g/mol
Exact Mass325.97
IUPAC Name(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
SMILESCO[C@@H]1O[C@@H]2C=CC(=O)O[C@@H]2[C@H](O)[C@H]1I
InChIInChI=1S/C9H11IO5/c1-13-9-6(10)7(12)8-4(14-9)2-3-5(11)15-8/h2-4,6-9,12H,1H3/t4-,6-,7-,8+,9-/m1/s1
InChIKeyLDPWXXWLMAXUMT-MULGLODXSA-N
XLogP0.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

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[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate
CID 52920721
(2S)-2-hydroxy-2H-furan-5-one
CID 11073352
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
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[(3S,4R)-1-[(2S,3R,3aR,7aR)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-4-acetyloxypent-1-en-3-yl] benzoate
CID 162885470
(3R,3aR,6aR)-3-hydroxy-2-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10241281
3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(1R,6E,14E,16R)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2R,3S,4R,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 10952604
(6E,14E)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2R,3S,4R,6S)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 10794830
(6E,14E)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 177389418

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one?
The IUPAC name of (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one (CID 10358991) is (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one.
What is the SMILES notation for (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one?
The canonical SMILES for (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one is CO[C@@H]1O[C@@H]2C=CC(=O)O[C@@H]2[C@H](O)[C@H]1I.
What is the InChIKey of (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one?
The InChIKey is LDPWXXWLMAXUMT-MULGLODXSA-N. The full InChI is InChI=1S/C9H11IO5/c1-13-9-6(10)7(12)8-4(14-9)2-3-5(11)15-8/h2-4,6-9,12H,1H3/t4-,6-,7-,8+,9-/m1/s1.
What are the key properties of (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one?
(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one has a molecular weight of 326.09 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one is sourced from PubChem (CID 10358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).