(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

C25H25N3O5 — CID 71574427

IUPAC(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
SMILESCc1cc(OCc2cnnn2-c2ccc3c(c2)OCO3)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C25H25N3O5/c1-13-8-21(15(3)23-18(13)5-6-19-14(2)25(29)33-24(19)23)30-11-17-10-26-27-28(17)16-4-7-20-22(9-16)32-12-31-20/h4,7-10,14,19,24H,5-6,11-12H2,1-3H3/t14-,19-,24+/m0/s1
InChIKeyKZGVJQZSNHTVSG-BSTGMLCMSA-N
MW447.49 g/mol
LogP3.99
Rot. Bonds4

About (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

(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 (PubChem CID 71574427) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71574427
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(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
SMILESCc1cc(OCc2cnnn2-c2ccc3c(c2)OCO3)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C25H25N3O5/c1-13-8-21(15(3)23-18(13)5-6-19-14(2)25(29)33-24(19)23)30-11-17-10-26-27-28(17)16-4-7-20-22(9-16)32-12-31-20/h4,7-10,14,19,24H,5-6,11-12H2,1-3H3/t14-,19-,24+/m0/s1
InChIKeyKZGVJQZSNHTVSG-BSTGMLCMSA-N
XLogP3.99
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OCc2cnnn2-c2ccc3c(c2)OCO3)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-(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?
The InChIKey is KZGVJQZSNHTVSG-BSTGMLCMSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-13-8-21(15(3)23-18(13)5-6-19-14(2)25(29)33-24(19)23)30-11-17-10-26-27-28(17)16-4-7-20-22(9-16)32-12-31-20/h4,7-10,14,19,24H,5-6,11-12H2,1-3H3/t14-,19-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71574427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).