(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate

C44H68ClNO7Si — CID 123540079

IUPAC(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H64O3Si.C7H4ClNO4/c1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h24-32,38H,4,12-22H2,1-3,5-11H3;1-4H/t24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;/m1./s1
InChIKeyFQBYYZYFUHSLCX-ZJIIOACPSA-N
MW786.57 g/mol
LogP11.73
Rot. Bonds9

About (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate

(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate (PubChem CID 123540079) has the molecular formula C44H68ClNO7Si and a molecular weight of 786.57 g/mol. Its IUPAC name is (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate
PubChem CID123540079
Molecular FormulaC44H68ClNO7Si
Molecular Weight786.57 g/mol
Exact Mass785.45
IUPAC Name(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H64O3Si.C7H4ClNO4/c1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h24-32,38H,4,12-22H2,1-3,5-11H3;1-4H/t24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;/m1./s1
InChIKeyFQBYYZYFUHSLCX-ZJIIOACPSA-N
XLogP11.73
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.57
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate?
The IUPAC name of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate (CID 123540079) is (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate is C=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate?
The InChIKey is FQBYYZYFUHSLCX-ZJIIOACPSA-N. The full InChI is InChI=1S/C37H64O3Si.C7H4ClNO4/c1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h24-32,38H,4,12-22H2,1-3,5-11H3;1-4H/t24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;/m1./s1.
What are the key properties of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate?
(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate has a molecular weight of 786.57 g/mol, XLogP of 11.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 123540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).