(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

C26H27N3O3 — CID 71574529

IUPAC(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
SMILESCc1cc(OCc2cnnn2/C=C/c2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C26H27N3O3/c1-16-13-23(18(3)24-21(16)9-10-22-17(2)26(30)32-25(22)24)31-15-20-14-27-28-29(20)12-11-19-7-5-4-6-8-19/h4-8,11-14,17,22,25H,9-10,15H2,1-3H3/b12-11+/t17-,22-,25+/m0/s1
InChIKeyVMFOPAUXTXNXDC-UNGKZGOGSA-N
MW429.52 g/mol
LogP4.90
Rot. Bonds5

About (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

(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 (PubChem CID 71574529) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71574529
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(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
SMILESCc1cc(OCc2cnnn2/C=C/c2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C26H27N3O3/c1-16-13-23(18(3)24-21(16)9-10-22-17(2)26(30)32-25(22)24)31-15-20-14-27-28-29(20)12-11-19-7-5-4-6-8-19/h4-8,11-14,17,22,25H,9-10,15H2,1-3H3/b12-11+/t17-,22-,25+/m0/s1
InChIKeyVMFOPAUXTXNXDC-UNGKZGOGSA-N
XLogP4.90
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OCc2cnnn2/C=C/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-[(E)-2-phenylethenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is VMFOPAUXTXNXDC-UNGKZGOGSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-13-23(18(3)24-21(16)9-10-22-17(2)26(30)32-25(22)24)31-15-20-14-27-28-29(20)12-11-19-7-5-4-6-8-19/h4-8,11-14,17,22,25H,9-10,15H2,1-3H3/b12-11+/t17-,22-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 4.90, 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-[(E)-2-phenylethenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).