(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C21H20N2O10 — CID 102020077

IUPAC(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3[N+](=O)[O-])O[C@H]2[C@@H]2O[C@H](c3ccccc3[N+](=O)[O-])O[C@H]12
InChIInChI=1S/C21H20N2O10/c1-28-21-18-17(32-20(33-18)12-7-3-5-9-14(12)23(26)27)16-15(30-21)10-29-19(31-16)11-6-2-4-8-13(11)22(24)25/h2-9,15-21H,10H2,1H3/t15-,16-,17+,18+,19?,20+,21+/m1/s1
InChIKeyMKPICZLOPLTMFV-IZADQZEBSA-N
MW460.40 g/mol
LogP2.77
Rot. Bonds5

About (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 102020077) has the molecular formula C21H20N2O10 and a molecular weight of 460.40 g/mol. Its IUPAC name is (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID102020077
Molecular FormulaC21H20N2O10
Molecular Weight460.40 g/mol
Exact Mass460.11
IUPAC Name(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3[N+](=O)[O-])O[C@H]2[C@@H]2O[C@H](c3ccccc3[N+](=O)[O-])O[C@H]12
InChIInChI=1S/C21H20N2O10/c1-28-21-18-17(32-20(33-18)12-7-3-5-9-14(12)23(26)27)16-15(30-21)10-29-19(31-16)11-6-2-4-8-13(11)22(24)25/h2-9,15-21H,10H2,1H3/t15-,16-,17+,18+,19?,20+,21+/m1/s1
InChIKeyMKPICZLOPLTMFV-IZADQZEBSA-N
XLogP2.77
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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CID 139183998
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(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
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(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
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(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11056504
(14S)-9-methoxy-4,14-diphenyl-3,5,8,11,15-pentaoxatricyclo[8.5.0.02,7]pentadecan-12-one
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(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
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(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 66561860

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 102020077) is (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CO[C@H]1O[C@@H]2COC(c3ccccc3[N+](=O)[O-])O[C@H]2[C@@H]2O[C@H](c3ccccc3[N+](=O)[O-])O[C@H]12.
What is the InChIKey of (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is MKPICZLOPLTMFV-IZADQZEBSA-N. The full InChI is InChI=1S/C21H20N2O10/c1-28-21-18-17(32-20(33-18)12-7-3-5-9-14(12)23(26)27)16-15(30-21)10-29-19(31-16)11-6-2-4-8-13(11)22(24)25/h2-9,15-21H,10H2,1H3/t15-,16-,17+,18+,19?,20+,21+/m1/s1.
What are the key properties of (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 460.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 102020077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).