[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

C23H35IO4Si — CID 134933031

IUPAC[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2O[C@@H](c3ccccc3)OC[C@]2(C)O[C@@H]1/C=C\I
InChIInChI=1S/C23H35IO4Si/c1-22(2,3)29(5,6)28-19-12-13-20-23(4,27-18(19)14-15-24)16-25-21(26-20)17-10-8-7-9-11-17/h7-11,14-15,18-21H,12-13,16H2,1-6H3/b15-14-/t18-,19+,20-,21+,23+/m1/s1
InChIKeyKRHLYAWGOCPXBC-IQMDXGIXSA-N
MW530.52 g/mol
LogP6.38
Rot. Bonds4

About [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134933031) has the molecular formula C23H35IO4Si and a molecular weight of 530.52 g/mol. Its IUPAC name is [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134933031
Molecular FormulaC23H35IO4Si
Molecular Weight530.52 g/mol
Exact Mass530.13
IUPAC Name[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2O[C@@H](c3ccccc3)OC[C@]2(C)O[C@@H]1/C=C\I
InChIInChI=1S/C23H35IO4Si/c1-22(2,3)29(5,6)28-19-12-13-20-23(4,27-18(19)14-15-24)16-25-21(26-20)17-10-8-7-9-11-17/h7-11,14-15,18-21H,12-13,16H2,1-6H3/b15-14-/t18-,19+,20-,21+,23+/m1/s1
InChIKeyKRHLYAWGOCPXBC-IQMDXGIXSA-N
XLogP6.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (CID 134933031) is [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2O[C@@H](c3ccccc3)OC[C@]2(C)O[C@@H]1/C=C\I.
What is the InChIKey of [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KRHLYAWGOCPXBC-IQMDXGIXSA-N. The full InChI is InChI=1S/C23H35IO4Si/c1-22(2,3)29(5,6)28-19-12-13-20-23(4,27-18(19)14-15-24)16-25-21(26-20)17-10-8-7-9-11-17/h7-11,14-15,18-21H,12-13,16H2,1-6H3/b15-14-/t18-,19+,20-,21+,23+/m1/s1.
What are the key properties of [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 530.52 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134933031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).