(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane

C17H21IO5 — CID 102171507

IUPAC(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
SMILESCOc1ccc([C@H]2C[C@@H](I)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)cc1
InChIInChI=1S/C17H21IO5/c1-17(2)22-15-14-13(21-16(15)23-17)11(18)8-12(20-14)9-4-6-10(19-3)7-5-9/h4-7,11-16H,8H2,1-3H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyDWJBGECJFMKWIC-ODICJLLRSA-N
MW432.25 g/mol
LogP3.21
Rot. Bonds2

About (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane

(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 102171507) has the molecular formula C17H21IO5 and a molecular weight of 432.25 g/mol. Its IUPAC name is (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
PubChem CID102171507
Molecular FormulaC17H21IO5
Molecular Weight432.25 g/mol
Exact Mass432.04
IUPAC Name(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
SMILESCOc1ccc([C@H]2C[C@@H](I)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)cc1
InChIInChI=1S/C17H21IO5/c1-17(2)22-15-14-13(21-16(15)23-17)11(18)8-12(20-14)9-4-6-10(19-3)7-5-9/h4-7,11-16H,8H2,1-3H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyDWJBGECJFMKWIC-ODICJLLRSA-N
XLogP3.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188812
(1S,2R,6R,8R,9R,11S)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188250
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(4-methoxyphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11901353
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(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
1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methoxyphenyl)thiourea
CID 24877850
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
4-(4-methoxyphenoxy)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134941738

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane (CID 102171507) is (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane is COc1ccc([C@H]2C[C@@H](I)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)cc1.
What is the InChIKey of (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is DWJBGECJFMKWIC-ODICJLLRSA-N. The full InChI is InChI=1S/C17H21IO5/c1-17(2)22-15-14-13(21-16(15)23-17)11(18)8-12(20-14)9-4-6-10(19-3)7-5-9/h4-7,11-16H,8H2,1-3H3/t11-,12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 432.25 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 102171507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).