(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol

C31H55IO4Si — CID 46849959

IUPAC(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](O)[C@H](C)/C=C(C)/C=C/I)OCOC
InChIInChI=1S/C31H55IO4Si/c1-12-30(36-37(23(2)3,24(4)5)25(6)7)31(35-22-34-11)17-15-13-14-16-26(8)21-29(33)28(10)20-27(9)18-19-32/h12-14,16,18-20,23-25,28-31,33H,1,15,17,21-22H2,2-11H3/b14-13+,19-18+,26-16+,27-20+/t28-,29-,30+,31+/m1/s1
InChIKeyZBIPXJWJLWFXPX-LHNIKZGUSA-N
MW646.77 g/mol
LogP9.29
Rot. Bonds19

About (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol

(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol (PubChem CID 46849959) has the molecular formula C31H55IO4Si and a molecular weight of 646.77 g/mol. Its IUPAC name is (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol.

Molecular Properties

Compound Name(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol
PubChem CID46849959
Molecular FormulaC31H55IO4Si
Molecular Weight646.77 g/mol
Exact Mass646.29
IUPAC Name(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](O)[C@H](C)/C=C(C)/C=C/I)OCOC
InChIInChI=1S/C31H55IO4Si/c1-12-30(36-37(23(2)3,24(4)5)25(6)7)31(35-22-34-11)17-15-13-14-16-26(8)21-29(33)28(10)20-27(9)18-19-32/h12-14,16,18-20,23-25,28-31,33H,1,15,17,21-22H2,2-11H3/b14-13+,19-18+,26-16+,27-20+/t28-,29-,30+,31+/m1/s1
InChIKeyZBIPXJWJLWFXPX-LHNIKZGUSA-N
XLogP9.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol?
The IUPAC name of (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol (CID 46849959) is (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol.
What is the SMILES notation for (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol?
The canonical SMILES for (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol is C=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](O)[C@H](C)/C=C(C)/C=C/I)OCOC.
What is the InChIKey of (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol?
The InChIKey is ZBIPXJWJLWFXPX-LHNIKZGUSA-N. The full InChI is InChI=1S/C31H55IO4Si/c1-12-30(36-37(23(2)3,24(4)5)25(6)7)31(35-22-34-11)17-15-13-14-16-26(8)21-29(33)28(10)20-27(9)18-19-32/h12-14,16,18-20,23-25,28-31,33H,1,15,17,21-22H2,2-11H3/b14-13+,19-18+,26-16+,27-20+/t28-,29-,30+,31+/m1/s1.
What are the key properties of (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol?
(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol has a molecular weight of 646.77 g/mol, XLogP of 9.29, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-ol is sourced from PubChem (CID 46849959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).