(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene

C24H20N2O5 — CID 98555554

IUPAC(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene
SMILESO=[N+]([O-])c1ccc(COC2[C@H]3C=C[C@H]2[C@H]2[C@H]3[C@@H]3C=C[C@@H]2c2ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O5/c27-25(28)14-6-5-13(21(11-14)26(29)30)12-31-24-19-9-10-20(24)23-18-8-7-17(22(19)23)15-3-1-2-4-16(15)18/h1-11,17-20,22-24H,12H2/t17-,18-,19+,20+,22+,23+/m1/s1
InChIKeyWOIFGKFONXIBLL-SZAWYWIZSA-N
MW416.43 g/mol
LogP4.89
Rot. Bonds5

About (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene

(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene (PubChem CID 98555554) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene.

Molecular Properties

Compound Name(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene
PubChem CID98555554
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene
SMILESO=[N+]([O-])c1ccc(COC2[C@H]3C=C[C@H]2[C@H]2[C@H]3[C@@H]3C=C[C@@H]2c2ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O5/c27-25(28)14-6-5-13(21(11-14)26(29)30)12-31-24-19-9-10-20(24)23-18-8-7-17(22(19)23)15-3-1-2-4-16(15)18/h1-11,17-20,22-24H,12H2/t17-,18-,19+,20+,22+,23+/m1/s1
InChIKeyWOIFGKFONXIBLL-SZAWYWIZSA-N
XLogP4.89
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene with MolForge

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Related Compounds

7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
CID 90482483
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CID 98556373
(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
CID 99954998
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
2-[(2,4-dinitrophenyl)methoxy]-N-methylpropan-1-amine
CID 66222006
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
CID 81198669
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene?
The IUPAC name of (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene (CID 98555554) is (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene.
What is the SMILES notation for (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene?
The canonical SMILES for (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene is O=[N+]([O-])c1ccc(COC2[C@H]3C=C[C@H]2[C@H]2[C@H]3[C@@H]3C=C[C@@H]2c2ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene?
The InChIKey is WOIFGKFONXIBLL-SZAWYWIZSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-25(28)14-6-5-13(21(11-14)26(29)30)12-31-24-19-9-10-20(24)23-18-8-7-17(22(19)23)15-3-1-2-4-16(15)18/h1-11,17-20,22-24H,12H2/t17-,18-,19+,20+,22+,23+/m1/s1.
What are the key properties of (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene?
(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene has a molecular weight of 416.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene is sourced from PubChem (CID 98555554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).