(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal

C32H55NO9Si — CID 10031885

IUPAC(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H55NO9Si/c1-20(28(23(4)19-34)42-43(13,14)32(5,6)7)15-21(2)30(40-11)27(38-9)16-22(3)29(39-10)25-17-24(37-8)18-26(33(35)36)31(25)41-12/h15,17-19,21-23,27-30H,16H2,1-14H3/b20-15+/t21-,22-,23-,27-,28-,29+,30+/m0/s1
InChIKeyZYVROXPQPMDTPO-CEYWASFVSA-N
MW625.88 g/mol
LogP7.16
Rot. Bonds18

About (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal

(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal (PubChem CID 10031885) has the molecular formula C32H55NO9Si and a molecular weight of 625.88 g/mol. Its IUPAC name is (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal.

Molecular Properties

Compound Name(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal
PubChem CID10031885
Molecular FormulaC32H55NO9Si
Molecular Weight625.88 g/mol
Exact Mass625.36
IUPAC Name(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H55NO9Si/c1-20(28(23(4)19-34)42-43(13,14)32(5,6)7)15-21(2)30(40-11)27(38-9)16-22(3)29(39-10)25-17-24(37-8)18-26(33(35)36)31(25)41-12/h15,17-19,21-23,27-30H,16H2,1-14H3/b20-15+/t21-,22-,23-,27-,28-,29+,30+/m0/s1
InChIKeyZYVROXPQPMDTPO-CEYWASFVSA-N
XLogP7.16
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal?
The IUPAC name of (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal (CID 10031885) is (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal.
What is the SMILES notation for (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal?
The canonical SMILES for (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal is COc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal?
The InChIKey is ZYVROXPQPMDTPO-CEYWASFVSA-N. The full InChI is InChI=1S/C32H55NO9Si/c1-20(28(23(4)19-34)42-43(13,14)32(5,6)7)15-21(2)30(40-11)27(38-9)16-22(3)29(39-10)25-17-24(37-8)18-26(33(35)36)31(25)41-12/h15,17-19,21-23,27-30H,16H2,1-14H3/b20-15+/t21-,22-,23-,27-,28-,29+,30+/m0/s1.
What are the key properties of (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal?
(E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal has a molecular weight of 625.88 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,6S,7R,8S,10S,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2,5-dimethoxy-3-nitrophenyl)-7,8,11-trimethoxy-2,4,6,10-tetramethylundec-4-enal is sourced from PubChem (CID 10031885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).