(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

C24H25N3O4 — CID 71574425

IUPAC(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
SMILESCc1cc(OCc2cnnn2-c2cccc(O)c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H25N3O4/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)31-23(20)22)30-12-17-11-25-26-27(17)16-5-4-6-18(28)10-16/h4-6,9-11,14,20,23,28H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyYTCSGXVVSCJXFT-MHALITNNSA-N
MW419.48 g/mol
LogP3.97
Rot. Bonds4

About (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

(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 (PubChem CID 71574425) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71574425
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(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
SMILESCc1cc(OCc2cnnn2-c2cccc(O)c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H25N3O4/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)31-23(20)22)30-12-17-11-25-26-27(17)16-5-4-6-18(28)10-16/h4-6,9-11,14,20,23,28H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyYTCSGXVVSCJXFT-MHALITNNSA-N
XLogP3.97
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OCc2cnnn2-c2cccc(O)c2)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-(3-hydroxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is YTCSGXVVSCJXFT-MHALITNNSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)31-23(20)22)30-12-17-11-25-26-27(17)16-5-4-6-18(28)10-16/h4-6,9-11,14,20,23,28H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71574425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).