(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

C18H19NO3S — CID 11898753

IUPAC(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCc1cc2c(s1)[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO3S/c1-11-9-15-17(12-5-4-6-13(10-12)19(20)21)22-16-8-3-2-7-14(16)18(15)23-11/h4-6,9-10,14,16-17H,2-3,7-8H2,1H3/t14-,16-,17-/m1/s1
InChIKeyGJORDXSPHQSITF-DJIMGWMZSA-N
MW329.42 g/mol
LogP5.11
Rot. Bonds2

About (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene

(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (PubChem CID 11898753) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.

Molecular Properties

Compound Name(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
PubChem CID11898753
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
SMILESCc1cc2c(s1)[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO3S/c1-11-9-15-17(12-5-4-6-13(10-12)19(20)21)22-16-8-3-2-7-14(16)18(15)23-11/h4-6,9-10,14,16-17H,2-3,7-8H2,1H3/t14-,16-,17-/m1/s1
InChIKeyGJORDXSPHQSITF-DJIMGWMZSA-N
XLogP5.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 51506353
(3-nitrophenyl)cycloheptane
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Frequently Asked Questions

What is the IUPAC name of (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The IUPAC name of (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene (CID 11898753) is (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene.
What is the SMILES notation for (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The canonical SMILES for (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is Cc1cc2c(s1)[C@@H]1CCCC[C@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
The InChIKey is GJORDXSPHQSITF-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-9-15-17(12-5-4-6-13(10-12)19(20)21)22-16-8-3-2-7-14(16)18(15)23-11/h4-6,9-10,14,16-17H,2-3,7-8H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene?
(4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene has a molecular weight of 329.42 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aR)-2-methyl-4-(3-nitrophenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene is sourced from PubChem (CID 11898753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).