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

C28H27N3O3 — CID 71574424

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc3ccccc3c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C28H27N3O3/c1-16-12-25(18(3)26-23(16)10-11-24-17(2)28(32)34-27(24)26)33-15-22-14-29-30-31(22)21-9-8-19-6-4-5-7-20(19)13-21/h4-9,12-14,17,24,27H,10-11,15H2,1-3H3/t17-,24-,27+/m0/s1
InChIKeyQRMKGQJGLZMYNK-BDFQYQKBSA-N
MW453.54 g/mol
LogP5.41
Rot. Bonds4

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

(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574424) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-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-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574424
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc3ccccc3c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C28H27N3O3/c1-16-12-25(18(3)26-23(16)10-11-24-17(2)28(32)34-27(24)26)33-15-22-14-29-30-31(22)21-9-8-19-6-4-5-7-20(19)13-21/h4-9,12-14,17,24,27H,10-11,15H2,1-3H3/t17-,24-,27+/m0/s1
InChIKeyQRMKGQJGLZMYNK-BDFQYQKBSA-N
XLogP5.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574423
(3S,3aS,9bR)-8-[[3-(3-hydroxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574425
(3S,3aS,9bR)-8-[[3-(3,4-dimethoxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574426
(3S,3aS,9bR)-8-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574427
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574526
(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
(3S,3aS,9bR)-8-[[3-(6-methoxynaphthalen-2-yl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574528
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[(E)-2-phenylethenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574529
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574530
(3S,3aS,9bR)-8-[[3-(4-fluorophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574618
(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574619
(3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574620

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-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-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574424) is (3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-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-naphthalen-2-yltriazol-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-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2ccc3ccccc3c2)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-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is QRMKGQJGLZMYNK-BDFQYQKBSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-16-12-25(18(3)26-23(16)10-11-24-17(2)28(32)34-27(24)26)33-15-22-14-29-30-31(22)21-9-8-19-6-4-5-7-20(19)13-21/h4-9,12-14,17,24,27H,10-11,15H2,1-3H3/t17-,24-,27+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 453.54 g/mol, XLogP of 5.41, 4 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-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).