[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C25H43IO2Si — CID 101073553

IUPAC[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@]1(OC)CC[C@@]2(C)C(=CCC[C@]2(CC/C=C\I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11-/t23-,24-,25-/m0/s1
InChIKeyZGYWMVBWHVFSAJ-TWZWYUNMSA-N
MW530.61 g/mol
LogP8.35
Rot. Bonds8

About [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101073553) has the molecular formula C25H43IO2Si and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101073553
Molecular FormulaC25H43IO2Si
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Name[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@]1(OC)CC[C@@]2(C)C(=CCC[C@]2(CC/C=C\I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11-/t23-,24-,25-/m0/s1
InChIKeyZGYWMVBWHVFSAJ-TWZWYUNMSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 101073553) is [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is C=CC[C@]1(OC)CC[C@@]2(C)C(=CCC[C@]2(CC/C=C\I)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ZGYWMVBWHVFSAJ-TWZWYUNMSA-N. The full InChI is InChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11-/t23-,24-,25-/m0/s1.
What are the key properties of [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 530.61 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8aS)-1-[(Z)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101073553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).