(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

C24H24FN3O3 — CID 71574618

IUPAC(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
SMILESCc1cc(OCc2cnnn2-c2ccc(F)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24FN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeySCRXDRSBKFFRMV-MHALITNNSA-N
MW421.47 g/mol
LogP4.40
Rot. Bonds4

About (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

(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 (PubChem CID 71574618) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71574618
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name(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
SMILESCc1cc(OCc2cnnn2-c2ccc(F)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24FN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeySCRXDRSBKFFRMV-MHALITNNSA-N
XLogP4.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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)-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-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)-8-[[3-(4-fluorophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OCc2cnnn2-c2ccc(F)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is SCRXDRSBKFFRMV-MHALITNNSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71574618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).