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

C25H26IN3O3 — CID 71574621

IUPAC(3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1ccc(I)cc1-n1nncc1COc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H26IN3O3/c1-13-5-6-17(26)10-21(13)29-18(11-27-28-29)12-31-22-9-14(2)19-7-8-20-15(3)25(30)32-24(20)23(19)16(22)4/h5-6,9-11,15,20,24H,7-8,12H2,1-4H3/t15-,20-,24+/m0/s1
InChIKeyHDANUVREBHWETC-IJHUGTEESA-N
MW543.41 g/mol
LogP5.17
Rot. Bonds4

About (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574621) has the molecular formula C25H26IN3O3 and a molecular weight of 543.41 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574621
Molecular FormulaC25H26IN3O3
Molecular Weight543.41 g/mol
Exact Mass543.10
IUPAC Name(3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1ccc(I)cc1-n1nncc1COc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H26IN3O3/c1-13-5-6-17(26)10-21(13)29-18(11-27-28-29)12-31-22-9-14(2)19-7-8-20-15(3)25(30)32-24(20)23(19)16(22)4/h5-6,9-11,15,20,24H,7-8,12H2,1-4H3/t15-,20-,24+/m0/s1
InChIKeyHDANUVREBHWETC-IJHUGTEESA-N
XLogP5.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574621) is (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1ccc(I)cc1-n1nncc1COc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is HDANUVREBHWETC-IJHUGTEESA-N. The full InChI is InChI=1S/C25H26IN3O3/c1-13-5-6-17(26)10-21(13)29-18(11-27-28-29)12-31-22-9-14(2)19-7-8-20-15(3)25(30)32-24(20)23(19)16(22)4/h5-6,9-11,15,20,24H,7-8,12H2,1-4H3/t15-,20-,24+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-[[3-(5-iodo-2-methylphenyl)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-(5-iodo-2-methylphenyl)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 543.41 g/mol, XLogP of 5.17, 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-(5-iodo-2-methylphenyl)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 71574621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).