[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

C30H53IO6Si2 — CID 10604677

IUPAC[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESCOc1ccc(COC[C@@H](C)OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H53IO6Si2/c1-23(21-34-22-24-13-15-25(33-8)16-14-24)35-28(32)18-17-26(36-38(9,10)29(2,3)4)27(19-20-31)37-39(11,12)30(5,6)7/h13-16,19-20,23,26-27H,17-18,21-22H2,1-12H3/b20-19+/t23-,26+,27-/m1/s1
InChIKeyRECALGMAOYUNND-ZKGFRAFLSA-N
MW692.82 g/mol
LogP8.65
Rot. Bonds15

About [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (PubChem CID 10604677) has the molecular formula C30H53IO6Si2 and a molecular weight of 692.82 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
PubChem CID10604677
Molecular FormulaC30H53IO6Si2
Molecular Weight692.82 g/mol
Exact Mass692.24
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESCOc1ccc(COC[C@@H](C)OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H53IO6Si2/c1-23(21-34-22-24-13-15-25(33-8)16-14-24)35-28(32)18-17-26(36-38(9,10)29(2,3)4)27(19-20-31)37-39(11,12)30(5,6)7/h13-16,19-20,23,26-27H,17-18,21-22H2,1-12H3/b20-19+/t23-,26+,27-/m1/s1
InChIKeyRECALGMAOYUNND-ZKGFRAFLSA-N
XLogP8.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate 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 [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (CID 10604677) is [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is COc1ccc(COC[C@@H](C)OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The InChIKey is RECALGMAOYUNND-ZKGFRAFLSA-N. The full InChI is InChI=1S/C30H53IO6Si2/c1-23(21-34-22-24-13-15-25(33-8)16-14-24)35-28(32)18-17-26(36-38(9,10)29(2,3)4)27(19-20-31)37-39(11,12)30(5,6)7/h13-16,19-20,23,26-27H,17-18,21-22H2,1-12H3/b20-19+/t23-,26+,27-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate has a molecular weight of 692.82 g/mol, XLogP of 8.65, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is sourced from PubChem (CID 10604677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).