(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal

C20H31NO8 — CID 10982550

IUPAC(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31NO8/c1-12(8-17(26-4)19(28-6)13(2)11-22)18(27-5)15-9-14(25-3)10-16(21(23)24)20(15)29-7/h9-13,17-19H,8H2,1-7H3/t12-,13-,17-,18+,19+/m0/s1
InChIKeyZLJGQEBMVXROAQ-WIOUJZMWSA-N
MW413.47 g/mol
LogP3.19
Rot. Bonds13

About (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal

(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal (PubChem CID 10982550) has the molecular formula C20H31NO8 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal.

Molecular Properties

Compound Name(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal
PubChem CID10982550
Molecular FormulaC20H31NO8
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H31NO8/c1-12(8-17(26-4)19(28-6)13(2)11-22)18(27-5)15-9-14(25-3)10-16(21(23)24)20(15)29-7/h9-13,17-19H,8H2,1-7H3/t12-,13-,17-,18+,19+/m0/s1
InChIKeyZLJGQEBMVXROAQ-WIOUJZMWSA-N
XLogP3.19
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal?
The IUPAC name of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal (CID 10982550) is (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal.
What is the SMILES notation for (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal?
The canonical SMILES for (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal is COc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal?
The InChIKey is ZLJGQEBMVXROAQ-WIOUJZMWSA-N. The full InChI is InChI=1S/C20H31NO8/c1-12(8-17(26-4)19(28-6)13(2)11-22)18(27-5)15-9-14(25-3)10-16(21(23)24)20(15)29-7/h9-13,17-19H,8H2,1-7H3/t12-,13-,17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal?
(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal has a molecular weight of 413.47 g/mol, XLogP of 3.19, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-3,4,7-trimethoxy-2,6-dimethylheptanal is sourced from PubChem (CID 10982550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).