(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C30H29N3O3 — CID 71574527

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc(-c3ccccc3)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C30H29N3O3/c1-18-15-27(20(3)28-25(18)13-14-26-19(2)30(34)36-29(26)28)35-17-24-16-31-32-33(24)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-12,15-16,19,26,29H,13-14,17H2,1-3H3/t19-,26-,29+/m0/s1
InChIKeyMNPNEKCNYRULIR-ZTHLHLQVSA-N
MW479.58 g/mol
LogP5.93
Rot. Bonds5

About (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574527) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574527
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc(-c3ccccc3)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C30H29N3O3/c1-18-15-27(20(3)28-25(18)13-14-26-19(2)30(34)36-29(26)28)35-17-24-16-31-32-33(24)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-12,15-16,19,26,29H,13-14,17H2,1-3H3/t19-,26-,29+/m0/s1
InChIKeyMNPNEKCNYRULIR-ZTHLHLQVSA-N
XLogP5.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574527) is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2ccc(-c3ccccc3)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is MNPNEKCNYRULIR-ZTHLHLQVSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-18-15-27(20(3)28-25(18)13-14-26-19(2)30(34)36-29(26)28)35-17-24-16-31-32-33(24)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-12,15-16,19,26,29H,13-14,17H2,1-3H3/t19-,26-,29+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 479.58 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(4-phenylphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).