(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol

C24H47IO4Si — CID 164674878

IUPAC(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C/C=C/I)O[C@@H](C)C1
InChIInChI=1S/C24H47IO4Si/c1-17(12-13-20-16-21(27-7)15-18(2)28-20)23(19(3)22(26)11-10-14-25)29-30(8,9)24(4,5)6/h10,14,17-23,26H,11-13,15-16H2,1-9H3/b14-10+/t17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyBSOLSBNYCNGOES-HWYYBPEISA-N
MW554.63 g/mol
LogP6.71
Rot. Bonds11

About (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol

(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol (PubChem CID 164674878) has the molecular formula C24H47IO4Si and a molecular weight of 554.63 g/mol. Its IUPAC name is (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol.

Molecular Properties

Compound Name(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol
PubChem CID164674878
Molecular FormulaC24H47IO4Si
Molecular Weight554.63 g/mol
Exact Mass554.23
IUPAC Name(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C/C=C/I)O[C@@H](C)C1
InChIInChI=1S/C24H47IO4Si/c1-17(12-13-20-16-21(27-7)15-18(2)28-20)23(19(3)22(26)11-10-14-25)29-30(8,9)24(4,5)6/h10,14,17-23,26H,11-13,15-16H2,1-9H3/b14-10+/t17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyBSOLSBNYCNGOES-HWYYBPEISA-N
XLogP6.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol?
The IUPAC name of (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol (CID 164674878) is (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol.
What is the SMILES notation for (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol?
The canonical SMILES for (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol is CO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)C/C=C/I)O[C@@H](C)C1.
What is the InChIKey of (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol?
The InChIKey is BSOLSBNYCNGOES-HWYYBPEISA-N. The full InChI is InChI=1S/C24H47IO4Si/c1-17(12-13-20-16-21(27-7)15-18(2)28-20)23(19(3)22(26)11-10-14-25)29-30(8,9)24(4,5)6/h10,14,17-23,26H,11-13,15-16H2,1-9H3/b14-10+/t17-,18-,19+,20-,21+,22-,23-/m0/s1.
What are the key properties of (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol?
(E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol has a molecular weight of 554.63 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-5,7-dimethylnon-1-en-4-ol is sourced from PubChem (CID 164674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).