(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

C32H51IO6Si — CID 11093676

IUPAC(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C32H51IO6Si/c1-21-13-11-14-22(2)27(39-40(9,10)32(5,6)7)19-28(24(4)31(36-8)23(3)20-33)38-29(34)16-12-15-25-17-26(21)37-30(35)18-25/h11-14,16,20-21,24-28,31H,15,17-19H2,1-10H3/b13-11+,16-12+,22-14+,23-20+/t21-,24+,25-,26-,27+,28+,31+/m1/s1
InChIKeyNOQMEGUANRYYEG-KDWNVTMLSA-N
MW686.74 g/mol
LogP8.09
Rot. Bonds6

About (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (PubChem CID 11093676) has the molecular formula C32H51IO6Si and a molecular weight of 686.74 g/mol. Its IUPAC name is (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

Molecular Properties

Compound Name(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
PubChem CID11093676
Molecular FormulaC32H51IO6Si
Molecular Weight686.74 g/mol
Exact Mass686.25
IUPAC Name(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C32H51IO6Si/c1-21-13-11-14-22(2)27(39-40(9,10)32(5,6)7)19-28(24(4)31(36-8)23(3)20-33)38-29(34)16-12-15-25-17-26(21)37-30(35)18-25/h11-14,16,20-21,24-28,31H,15,17-19H2,1-10H3/b13-11+,16-12+,22-14+,23-20+/t21-,24+,25-,26-,27+,28+,31+/m1/s1
InChIKeyNOQMEGUANRYYEG-KDWNVTMLSA-N
XLogP8.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?
The IUPAC name of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (CID 11093676) is (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.
What is the SMILES notation for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?
The canonical SMILES for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is CO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2.
What is the InChIKey of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?
The InChIKey is NOQMEGUANRYYEG-KDWNVTMLSA-N. The full InChI is InChI=1S/C32H51IO6Si/c1-21-13-11-14-22(2)27(39-40(9,10)32(5,6)7)19-28(24(4)31(36-8)23(3)20-33)38-29(34)16-12-15-25-17-26(21)37-30(35)18-25/h11-14,16,20-21,24-28,31H,15,17-19H2,1-10H3/b13-11+,16-12+,22-14+,23-20+/t21-,24+,25-,26-,27+,28+,31+/m1/s1.
What are the key properties of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?
(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione has a molecular weight of 686.74 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is sourced from PubChem (CID 11093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).