(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

C24H25N3O3 — CID 71574423

IUPAC(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
SMILESCc1cc(OCc2cnnn2-c2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H25N3O3/c1-14-11-21(29-13-18-12-25-26-27(18)17-7-5-4-6-8-17)16(3)22-19(14)9-10-20-15(2)24(28)30-23(20)22/h4-8,11-12,15,20,23H,9-10,13H2,1-3H3/t15-,20-,23+/m0/s1
InChIKeySHORTMJAJKHQSN-RWAHWCJQSA-N
MW403.48 g/mol
LogP4.26
Rot. Bonds4

About (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

(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 (PubChem CID 71574423) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71574423
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(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
SMILESCc1cc(OCc2cnnn2-c2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H25N3O3/c1-14-11-21(29-13-18-12-25-26-27(18)17-7-5-4-6-8-17)16(3)22-19(14)9-10-20-15(2)24(28)30-23(20)22/h4-8,11-12,15,20,23H,9-10,13H2,1-3H3/t15-,20-,23+/m0/s1
InChIKeySHORTMJAJKHQSN-RWAHWCJQSA-N
XLogP4.26
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-phenyltriazol-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-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574423) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OCc2cnnn2-c2ccccc2)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-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is SHORTMJAJKHQSN-RWAHWCJQSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-14-11-21(29-13-18-12-25-26-27(18)17-7-5-4-6-8-17)16(3)22-19(14)9-10-20-15(2)24(28)30-23(20)22/h4-8,11-12,15,20,23H,9-10,13H2,1-3H3/t15-,20-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.48 g/mol, XLogP of 4.26, 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-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).