(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

C31H57IO2Si — CID 11467680

IUPAC(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
SMILESCC/C(I)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC
InChIInChI=1S/C31H57IO2Si/c1-14-26(11)31(34-35(21(3)4,22(5)6)23(7)8)28(13)30(33)27(12)19-24(9)17-16-18-25(10)20-29(32)15-2/h16-17,19-23,25-28,31H,14-15,18H2,1-13H3/b17-16+,24-19+,29-20-/t25-,26+,27-,28-,31-/m1/s1
InChIKeyXXNKZHLONMWHAJ-IDQYOFTJSA-N
MW616.79 g/mol
LogP10.69
Rot. Bonds16

About (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (PubChem CID 11467680) has the molecular formula C31H57IO2Si and a molecular weight of 616.79 g/mol. Its IUPAC name is (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.

Molecular Properties

Compound Name(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
PubChem CID11467680
Molecular FormulaC31H57IO2Si
Molecular Weight616.79 g/mol
Exact Mass616.32
IUPAC Name(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
SMILESCC/C(I)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC
InChIInChI=1S/C31H57IO2Si/c1-14-26(11)31(34-35(21(3)4,22(5)6)23(7)8)28(13)30(33)27(12)19-24(9)17-16-18-25(10)20-29(32)15-2/h16-17,19-23,25-28,31H,14-15,18H2,1-13H3/b17-16+,24-19+,29-20-/t25-,26+,27-,28-,31-/m1/s1
InChIKeyXXNKZHLONMWHAJ-IDQYOFTJSA-N
XLogP10.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 510.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
CID 10250059
(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-3,5,7,13-tetramethyl-15-trimethylsilyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11422242
(1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one
CID 16757211
(5R,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-one
CID 134865994
(4R,5S,6S,7Z)-4,6-dimethyl-5-trimethylsilyloxydeca-7,9-dien-3-one
CID 134966593
(2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal
CID 135013444
(4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one
CID 10024335
(3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one
CID 10246424
(3S,4R,5S,7R,8E,10E,13R,14Z,16E,18R,20Z)-4,18,22-tris[[tert-butyl(dimethyl)silyl]oxy]-15-ethyl-3,5,7,9,13-pentamethyldocosa-8,10,14,16,20-pentaen-6-one
CID 10919885
(3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one
CID 10995240
(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21S,22Z)-1,6,20,24-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3,5,7,9,11,15,21-heptamethyltetracosa-2,10,12,16,18,22-hexaen-8-one
CID 11136844
(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11204696

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The IUPAC name of (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (CID 11467680) is (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.
What is the SMILES notation for (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The canonical SMILES for (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is CC/C(I)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC.
What is the InChIKey of (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
The InChIKey is XXNKZHLONMWHAJ-IDQYOFTJSA-N. The full InChI is InChI=1S/C31H57IO2Si/c1-14-26(11)31(34-35(21(3)4,22(5)6)23(7)8)28(13)30(33)27(12)19-24(9)17-16-18-25(10)20-29(32)15-2/h16-17,19-23,25-28,31H,14-15,18H2,1-13H3/b17-16+,24-19+,29-20-/t25-,26+,27-,28-,31-/m1/s1.
What are the key properties of (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?
(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one has a molecular weight of 616.79 g/mol, XLogP of 10.69, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is sourced from PubChem (CID 11467680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).