(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran

C22H25IO4 — CID 102276269

IUPAC(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
SMILESC[C@@H]1O[C@H]2OC[C@H](I)[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25IO4/c1-15-20(24-12-16-8-4-2-5-9-16)21(19-18(23)14-26-22(19)27-15)25-13-17-10-6-3-7-11-17/h2-11,15,18-22H,12-14H2,1H3/t15-,18-,19-,20-,21-,22+/m0/s1
InChIKeyBTKKEOISULTNJS-VKWHKABCSA-N
MW480.34 g/mol
LogP4.35
Rot. Bonds6

About (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran

(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran (PubChem CID 102276269) has the molecular formula C22H25IO4 and a molecular weight of 480.34 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
PubChem CID102276269
Molecular FormulaC22H25IO4
Molecular Weight480.34 g/mol
Exact Mass480.08
IUPAC Name(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
SMILESC[C@@H]1O[C@H]2OC[C@H](I)[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25IO4/c1-15-20(24-12-16-8-4-2-5-9-16)21(19-18(23)14-26-22(19)27-15)25-13-17-10-6-3-7-11-17/h2-11,15,18-22H,12-14H2,1H3/t15-,18-,19-,20-,21-,22+/m0/s1
InChIKeyBTKKEOISULTNJS-VKWHKABCSA-N
XLogP4.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran with MolForge

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Related Compounds

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(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
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CID 59491267
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The IUPAC name of (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran (CID 102276269) is (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran.
What is the SMILES notation for (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The canonical SMILES for (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran is C[C@@H]1O[C@H]2OC[C@H](I)[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
The InChIKey is BTKKEOISULTNJS-VKWHKABCSA-N. The full InChI is InChI=1S/C22H25IO4/c1-15-20(24-12-16-8-4-2-5-9-16)21(19-18(23)14-26-22(19)27-15)25-13-17-10-6-3-7-11-17/h2-11,15,18-22H,12-14H2,1H3/t15-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran?
(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran has a molecular weight of 480.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran is sourced from PubChem (CID 102276269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).