(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one

C18H20N2O8 — CID 15427979

IUPAC(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CN4C(=O)[C@H](C(O)c5ccc([N+](=O)[O-])cc5)[C@H]4O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H20N2O8/c1-18(2)27-14-13-10(25-17(14)28-18)7-19-15(22)11(16(19)26-13)12(21)8-3-5-9(6-4-8)20(23)24/h3-6,10-14,16-17,21H,7H2,1-2H3/t10-,11+,12?,13+,14-,16-,17-/m1/s1
InChIKeySFOULCKQFYVRJW-ODVBOTQQSA-N
MW392.36 g/mol
LogP0.69
Rot. Bonds3

About (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one

(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one (PubChem CID 15427979) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one
PubChem CID15427979
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CN4C(=O)[C@H](C(O)c5ccc([N+](=O)[O-])cc5)[C@H]4O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H20N2O8/c1-18(2)27-14-13-10(25-17(14)28-18)7-19-15(22)11(16(19)26-13)12(21)8-3-5-9(6-4-8)20(23)24/h3-6,10-14,16-17,21H,7H2,1-2H3/t10-,11+,12?,13+,14-,16-,17-/m1/s1
InChIKeySFOULCKQFYVRJW-ODVBOTQQSA-N
XLogP0.69
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one?
The IUPAC name of (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one (CID 15427979) is (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one.
What is the SMILES notation for (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one?
The canonical SMILES for (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one is CC1(C)O[C@H]2O[C@@H]3CN4C(=O)[C@H](C(O)c5ccc([N+](=O)[O-])cc5)[C@H]4O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one?
The InChIKey is SFOULCKQFYVRJW-ODVBOTQQSA-N. The full InChI is InChI=1S/C18H20N2O8/c1-18(2)27-14-13-10(25-17(14)28-18)7-19-15(22)11(16(19)26-13)12(21)8-3-5-9(6-4-8)20(23)24/h3-6,10-14,16-17,21H,7H2,1-2H3/t10-,11+,12?,13+,14-,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one?
(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one has a molecular weight of 392.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one is sourced from PubChem (CID 15427979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).