(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol

C24H41IO2Si — CID 10346459

IUPAC(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
SMILESC/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C24H41IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-22,26H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,22-,24+/m1/s1
InChIKeyIDMAFRNAJHSMGL-KVPJTYFESA-N
MW516.58 g/mol
LogP7.10
Rot. Bonds6

About (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol

(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol (PubChem CID 10346459) has the molecular formula C24H41IO2Si and a molecular weight of 516.58 g/mol. Its IUPAC name is (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
PubChem CID10346459
Molecular FormulaC24H41IO2Si
Molecular Weight516.58 g/mol
Exact Mass516.19
IUPAC Name(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
SMILESC/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C24H41IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-22,26H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,22-,24+/m1/s1
InChIKeyIDMAFRNAJHSMGL-KVPJTYFESA-N
XLogP7.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,11R,12S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,15-dimethyltetracyclo[9.4.0.02,4.03,8]pentadeca-7,14-dien-1-ol
CID 10023200
(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-hydroxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol
CID 10341031
(4aS,5S,9aR)-2-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8,9,9a-octahydrobenzo[7]annulen-5-ol
CID 44245843
(1R,2R,3S,6E,10S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethylbicyclo[8.1.0]undec-6-en-2-ol
CID 72701082
(1R,2R,3R,4S,11R,12S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,15-dimethyltetracyclo[9.4.0.02,4.03,8]pentadeca-7,14-dien-1-ol
CID 101682939
(1S,2S,3S,4R,11S,12R)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,15-dimethyltetracyclo[9.4.0.02,4.03,8]pentadeca-7,14-dien-1-ol
CID 101682940

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The IUPAC name of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol (CID 10346459) is (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol.
What is the SMILES notation for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The canonical SMILES for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol is C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H]([C@@H]1O)[C@H]23.
What is the InChIKey of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
The InChIKey is IDMAFRNAJHSMGL-KVPJTYFESA-N. The full InChI is InChI=1S/C24H41IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-22,26H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,22-,24+/m1/s1.
What are the key properties of (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol?
(1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol has a molecular weight of 516.58 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-ol is sourced from PubChem (CID 10346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).