(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

C8H11IO3 — CID 134989246

IUPAC(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1OCC[C@H]2I
InChIInChI=1S/C8H11IO3/c1-4-6-7(12-8(4)10)5(9)2-3-11-6/h4-7H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyORTQFLGMFFGZSK-VZFHVOOUSA-N
MW282.08 g/mol
LogP1.14
Rot. Bonds

About (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (PubChem CID 134989246) has the molecular formula C8H11IO3 and a molecular weight of 282.08 g/mol. Its IUPAC name is (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
PubChem CID134989246
Molecular FormulaC8H11IO3
Molecular Weight282.08 g/mol
Exact Mass281.98
IUPAC Name(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1OCC[C@H]2I
InChIInChI=1S/C8H11IO3/c1-4-6-7(12-8(4)10)5(9)2-3-11-6/h4-7H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyORTQFLGMFFGZSK-VZFHVOOUSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one with MolForge

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Related Compounds

(3aS,7aS)-3a,5,5-trimethyl-3,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135036920
acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane
CID 142342498
5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 149444952
(3R,4S,4aR,7aS)-3,4a-diethyl-4-iodo-3-[(2S)-2-methylhexyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 21583532
tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate
CID 100945317
tert-butyl (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate
CID 100945318
(3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid
CID 100945320
(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid
CID 100945321
[6-(2-Oxooxolan-3-yl)oxan-2-yl]methyl acetate
CID 101790824
(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 102317731
(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 102317732
[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
CID 142342499

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (CID 134989246) is (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is C[C@@H]1C(=O)O[C@@H]2[C@H]1OCC[C@H]2I.
What is the InChIKey of (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The InChIKey is ORTQFLGMFFGZSK-VZFHVOOUSA-N. The full InChI is InChI=1S/C8H11IO3/c1-4-6-7(12-8(4)10)5(9)2-3-11-6/h4-7H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one has a molecular weight of 282.08 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 134989246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).