(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one

C24H31N3O — CID 155934099

IUPAC(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H]2[C@H]1CC/C(Cn1cc(-c3ccccc3)nn1)=C\CC2(C)C
InChIInChI=1S/C24H31N3O/c1-16-20-11-10-18(12-13-24(3,4)22(20)17(2)23(16)28)14-27-15-21(25-26-27)19-8-6-5-7-9-19/h5-9,12,15-17,20,22H,10-11,13-14H2,1-4H3/b18-12+/t16-,17-,20-,22-/m0/s1
InChIKeyNAHOMUNFJAHUPK-NYUQCQMDSA-N
MW377.53 g/mol
LogP5.17
Rot. Bonds3

About (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one

(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one (PubChem CID 155934099) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one.

Molecular Properties

Compound Name(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
PubChem CID155934099
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H]2[C@H]1CC/C(Cn1cc(-c3ccccc3)nn1)=C\CC2(C)C
InChIInChI=1S/C24H31N3O/c1-16-20-11-10-18(12-13-24(3,4)22(20)17(2)23(16)28)14-27-15-21(25-26-27)19-8-6-5-7-9-19/h5-9,12,15-17,20,22H,10-11,13-14H2,1-4H3/b18-12+/t16-,17-,20-,22-/m0/s1
InChIKeyNAHOMUNFJAHUPK-NYUQCQMDSA-N
XLogP5.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The IUPAC name of (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one (CID 155934099) is (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one.
What is the SMILES notation for (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The canonical SMILES for (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one is C[C@@H]1C(=O)[C@@H](C)[C@H]2[C@H]1CC/C(Cn1cc(-c3ccccc3)nn1)=C\CC2(C)C.
What is the InChIKey of (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The InChIKey is NAHOMUNFJAHUPK-NYUQCQMDSA-N. The full InChI is InChI=1S/C24H31N3O/c1-16-20-11-10-18(12-13-24(3,4)22(20)17(2)23(16)28)14-27-15-21(25-26-27)19-8-6-5-7-9-19/h5-9,12,15-17,20,22H,10-11,13-14H2,1-4H3/b18-12+/t16-,17-,20-,22-/m0/s1.
What are the key properties of (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one has a molecular weight of 377.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one is sourced from PubChem (CID 155934099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).