(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol

C19H31NO8 — CID 11079906

IUPAC(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)CO)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H31NO8/c1-11(7-16(26-4)17(22)12(2)10-21)18(27-5)14-8-13(25-3)9-15(20(23)24)19(14)28-6/h8-9,11-12,16-18,21-22H,7,10H2,1-6H3/t11-,12+,16-,17+,18+/m0/s1
InChIKeyLRDWSUMUXHADEU-RWKYPWFPSA-N
MW401.46 g/mol
LogP2.33
Rot. Bonds12

About (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol

(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol (PubChem CID 11079906) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
PubChem CID11079906
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
SMILESCOc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)CO)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H31NO8/c1-11(7-16(26-4)17(22)12(2)10-21)18(27-5)14-8-13(25-3)9-15(20(23)24)19(14)28-6/h8-9,11-12,16-18,21-22H,7,10H2,1-6H3/t11-,12+,16-,17+,18+/m0/s1
InChIKeyLRDWSUMUXHADEU-RWKYPWFPSA-N
XLogP2.33
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S,6R)-6-(2,5-dimethoxy-3-nitrophenyl)-2,6-dimethoxy-5-methylhexane-1,3-diol
CID 11740062
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
CID 135048660
CID 135048660
(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
CID 50993243
methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
CID 10078591
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
CID 171474994
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol?
The IUPAC name of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol (CID 11079906) is (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol.
What is the SMILES notation for (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol?
The canonical SMILES for (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol is COc1cc([C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)CO)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol?
The InChIKey is LRDWSUMUXHADEU-RWKYPWFPSA-N. The full InChI is InChI=1S/C19H31NO8/c1-11(7-16(26-4)17(22)12(2)10-21)18(27-5)14-8-13(25-3)9-15(20(23)24)19(14)28-6/h8-9,11-12,16-18,21-22H,7,10H2,1-6H3/t11-,12+,16-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol?
(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol has a molecular weight of 401.46 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 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)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol is sourced from PubChem (CID 11079906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).