(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol

C18H23IO5 — CID 72697968

IUPAC(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol
SMILESCOc1ccc(CO[C@@H]2[C@H](O)C(I)=C[C@H]3OC(C)(C)O[C@@]23C)cc1
InChIInChI=1S/C18H23IO5/c1-17(2)23-14-9-13(19)15(20)16(18(14,3)24-17)22-10-11-5-7-12(21-4)8-6-11/h5-9,14-16,20H,10H2,1-4H3/t14-,15-,16-,18-/m1/s1
InChIKeyJKGMTLVVEMLVQB-YFHUEUNASA-N
MW446.28 g/mol
LogP3.18
Rot. Bonds4

About (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol

(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol (PubChem CID 72697968) has the molecular formula C18H23IO5 and a molecular weight of 446.28 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol
PubChem CID72697968
Molecular FormulaC18H23IO5
Molecular Weight446.28 g/mol
Exact Mass446.06
IUPAC Name(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol
SMILESCOc1ccc(CO[C@@H]2[C@H](O)C(I)=C[C@H]3OC(C)(C)O[C@@]23C)cc1
InChIInChI=1S/C18H23IO5/c1-17(2)23-14-9-13(19)15(20)16(18(14,3)24-17)22-10-11-5-7-12(21-4)8-6-11/h5-9,14-16,20H,10H2,1-4H3/t14-,15-,16-,18-/m1/s1
InChIKeyJKGMTLVVEMLVQB-YFHUEUNASA-N
XLogP3.18
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

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CID 11646597
[(2R,5R)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-5-methyloxolan-2-yl]methanol
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CID 91096427
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CID 24767585
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
6-[(4-methoxyphenyl)methoxy]-7,7-dimethylcyclohept-3-en-1-ol
CID 162420333
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 100964570
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 70442191
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol (CID 72697968) is (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol is COc1ccc(CO[C@@H]2[C@H](O)C(I)=C[C@H]3OC(C)(C)O[C@@]23C)cc1.
What is the InChIKey of (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol?
The InChIKey is JKGMTLVVEMLVQB-YFHUEUNASA-N. The full InChI is InChI=1S/C18H23IO5/c1-17(2)23-14-9-13(19)15(20)16(18(14,3)24-17)22-10-11-5-7-12(21-4)8-6-11/h5-9,14-16,20H,10H2,1-4H3/t14-,15-,16-,18-/m1/s1.
What are the key properties of (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol?
(3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol has a molecular weight of 446.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-6-iodo-4-[(4-methoxyphenyl)methoxy]-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxol-5-ol is sourced from PubChem (CID 72697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).