(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene

C23H23NO3 — CID 10089980

IUPAC(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene
SMILESCOc1ccc([C@@]23[C@H]4CC=C[C@H]4[C@]2(c2ccc([N+](=O)[O-])cc2)C3(C)C)cc1
InChIInChI=1S/C23H23NO3/c1-21(2)22(15-7-11-17(12-8-15)24(25)26)19-5-4-6-20(19)23(21,22)16-9-13-18(27-3)14-10-16/h4-5,7-14,19-20H,6H2,1-3H3/t19-,20+,22-,23+/m1/s1
InChIKeyHBMIYHGYGFRIOP-SKWRMQMOSA-N
MW361.44 g/mol
LogP5.02
Rot. Bonds4

About (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene

(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene (PubChem CID 10089980) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene
PubChem CID10089980
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene
SMILESCOc1ccc([C@@]23[C@H]4CC=C[C@H]4[C@]2(c2ccc([N+](=O)[O-])cc2)C3(C)C)cc1
InChIInChI=1S/C23H23NO3/c1-21(2)22(15-7-11-17(12-8-15)24(25)26)19-5-4-6-20(19)23(21,22)16-9-13-18(27-3)14-10-16/h4-5,7-14,19-20H,6H2,1-3H3/t19-,20+,22-,23+/m1/s1
InChIKeyHBMIYHGYGFRIOP-SKWRMQMOSA-N
XLogP5.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
CID 101173888
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane
CID 88740536
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
CID 135002955

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene?
The IUPAC name of (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene (CID 10089980) is (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene.
What is the SMILES notation for (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene?
The canonical SMILES for (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene is COc1ccc([C@@]23[C@H]4CC=C[C@H]4[C@]2(c2ccc([N+](=O)[O-])cc2)C3(C)C)cc1.
What is the InChIKey of (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene?
The InChIKey is HBMIYHGYGFRIOP-SKWRMQMOSA-N. The full InChI is InChI=1S/C23H23NO3/c1-21(2)22(15-7-11-17(12-8-15)24(25)26)19-5-4-6-20(19)23(21,22)16-9-13-18(27-3)14-10-16/h4-5,7-14,19-20H,6H2,1-3H3/t19-,20+,22-,23+/m1/s1.
What are the key properties of (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene?
(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene has a molecular weight of 361.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene is sourced from PubChem (CID 10089980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).