(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one

C32H47IO5Si — CID 10974385

IUPAC(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
SMILESCOc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@H](O)Cc3c(I)coc3[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C32H47IO5Si/c1-32(2,3)39(5,6)31-26(28(33)22-38-31)20-30(35)27-19-23(14-17-29(27)34)11-9-7-8-10-18-37-21-24-12-15-25(36-4)16-13-24/h12-17,22-23,27,30,35H,7-11,18-21H2,1-6H3/t23-,27+,30-/m1/s1
InChIKeyVFHRIZGFPQDPSB-VTTCDHFQSA-N
MW666.71 g/mol
LogP7.44
Rot. Bonds14

About (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one

(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one (PubChem CID 10974385) has the molecular formula C32H47IO5Si and a molecular weight of 666.71 g/mol. Its IUPAC name is (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
PubChem CID10974385
Molecular FormulaC32H47IO5Si
Molecular Weight666.71 g/mol
Exact Mass666.22
IUPAC Name(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
SMILESCOc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@H](O)Cc3c(I)coc3[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C32H47IO5Si/c1-32(2,3)39(5,6)31-26(28(33)22-38-31)20-30(35)27-19-23(14-17-29(27)34)11-9-7-8-10-18-37-21-24-12-15-25(36-4)16-13-24/h12-17,22-23,27,30,35H,7-11,18-21H2,1-6H3/t23-,27+,30-/m1/s1
InChIKeyVFHRIZGFPQDPSB-VTTCDHFQSA-N
XLogP7.44
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one (CID 10974385) is (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one is COc1ccc(COCCCCCC[C@@H]2C=CC(=O)[C@@H]([C@H](O)Cc3c(I)coc3[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
The InChIKey is VFHRIZGFPQDPSB-VTTCDHFQSA-N. The full InChI is InChI=1S/C32H47IO5Si/c1-32(2,3)39(5,6)31-26(28(33)22-38-31)20-30(35)27-19-23(14-17-29(27)34)11-9-7-8-10-18-37-21-24-12-15-25(36-4)16-13-24/h12-17,22-23,27,30,35H,7-11,18-21H2,1-6H3/t23-,27+,30-/m1/s1.
What are the key properties of (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one?
(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one has a molecular weight of 666.71 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).