[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane

C24H43IO2Si — CID 166445274

IUPAC[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)C(I)=C[C@@H]21
InChIInChI=1S/C24H43IO2Si/c1-21(2,3)28(8,9)26-16-18-17(25)15-20-23(6)13-10-12-22(4,5)19(23)11-14-24(20,7)27-18/h15,18-20H,10-14,16H2,1-9H3/t18-,19-,20+,23-,24+/m1/s1
InChIKeyUPXHMDMTVIFALW-PCIFRVRHSA-N
MW518.60 g/mol
LogP7.73
Rot. Bonds3

About [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane

[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 166445274) has the molecular formula C24H43IO2Si and a molecular weight of 518.60 g/mol. Its IUPAC name is [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID166445274
Molecular FormulaC24H43IO2Si
Molecular Weight518.60 g/mol
Exact Mass518.21
IUPAC Name[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)C(I)=C[C@@H]21
InChIInChI=1S/C24H43IO2Si/c1-21(2,3)28(8,9)26-16-18-17(25)15-20-23(6)13-10-12-22(4,5)19(23)11-14-24(20,7)27-18/h15,18-20H,10-14,16H2,1-9H3/t18-,19-,20+,23-,24+/m1/s1
InChIKeyUPXHMDMTVIFALW-PCIFRVRHSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 57.73
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'}

Analyze [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane (CID 166445274) is [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)C(I)=C[C@@H]21.
What is the InChIKey of [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is UPXHMDMTVIFALW-PCIFRVRHSA-N. The full InChI is InChI=1S/C24H43IO2Si/c1-21(2,3)28(8,9)26-16-18-17(25)15-20-23(6)13-10-12-22(4,5)19(23)11-14-24(20,7)27-18/h15,18-20H,10-14,16H2,1-9H3/t18-,19-,20+,23-,24+/m1/s1.
What are the key properties of [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane?
[(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 518.60 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,6aR,10aR,10bS)-2-iodo-4a,7,7,10a-tetramethyl-3,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 166445274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).