(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one

C24H35IO4Si — CID 135076832

IUPAC(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2Cc3ccccc3C(=O)O[C@@H](C/C=C/I)C[C@@H](C1)O2
InChIInChI=1S/C24H35IO4Si/c1-24(2,3)30(4,5)29-21-15-19-13-17-9-6-7-11-22(17)23(26)28-18(10-8-12-25)14-20(16-21)27-19/h6-9,11-12,18-21H,10,13-16H2,1-5H3/b12-8+/t18-,19-,20-,21+/m0/s1
InChIKeyXXEBNQOJXDVBIR-YHSRJWKDSA-N
MW542.53 g/mol
LogP6.43
Rot. Bonds4

About (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one

(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one (PubChem CID 135076832) has the molecular formula C24H35IO4Si and a molecular weight of 542.53 g/mol. Its IUPAC name is (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one.

Molecular Properties

Compound Name(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one
PubChem CID135076832
Molecular FormulaC24H35IO4Si
Molecular Weight542.53 g/mol
Exact Mass542.13
IUPAC Name(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2Cc3ccccc3C(=O)O[C@@H](C/C=C/I)C[C@@H](C1)O2
InChIInChI=1S/C24H35IO4Si/c1-24(2,3)30(4,5)29-21-15-19-13-17-9-6-7-11-22(17)23(26)28-18(10-8-12-25)14-20(16-21)27-19/h6-9,11-12,18-21H,10,13-16H2,1-5H3/b12-8+/t18-,19-,20-,21+/m0/s1
InChIKeyXXEBNQOJXDVBIR-YHSRJWKDSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one with MolForge

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Related Compounds

(1R,11R,13S,15S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 101116086
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 56958544
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
tert-butyl-[[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]methoxy]-dimethylsilane
CID 11376143
(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
CID 92840490
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
CID 139703776

Frequently Asked Questions

What is the IUPAC name of (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one?
The IUPAC name of (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one (CID 135076832) is (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one.
What is the SMILES notation for (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one?
The canonical SMILES for (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2Cc3ccccc3C(=O)O[C@@H](C/C=C/I)C[C@@H](C1)O2.
What is the InChIKey of (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one?
The InChIKey is XXEBNQOJXDVBIR-YHSRJWKDSA-N. The full InChI is InChI=1S/C24H35IO4Si/c1-24(2,3)30(4,5)29-21-15-19-13-17-9-6-7-11-22(17)23(26)28-18(10-8-12-25)14-20(16-21)27-19/h6-9,11-12,18-21H,10,13-16H2,1-5H3/b12-8+/t18-,19-,20-,21+/m0/s1.
What are the key properties of (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one?
(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one has a molecular weight of 542.53 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one is sourced from PubChem (CID 135076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).