2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one

C25H34O4 — CID 164848700

IUPAC2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
SMILESCCCCCc1cc2c(c3c1C(=O)OC(C)(C)O3)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C25H34O4/c1-7-8-9-10-16-14-19-21(22-20(16)23(26)29-25(5,6)28-22)17-13-15(2)11-12-18(17)24(3,4)27-19/h13-14,17-18H,7-12H2,1-6H3
InChIKeyUTISXLILOPLANJ-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.32
Rot. Bonds4

About 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one

2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one (PubChem CID 164848700) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one.

Molecular Properties

Compound Name2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
PubChem CID164848700
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
SMILESCCCCCc1cc2c(c3c1C(=O)OC(C)(C)O3)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C25H34O4/c1-7-8-9-10-16-14-19-21(22-20(16)23(26)29-25(5,6)28-22)17-13-15(2)11-12-18(17)24(3,4)27-19/h13-14,17-18H,7-12H2,1-6H3
InChIKeyUTISXLILOPLANJ-UHFFFAOYSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one;2,2-dichloropropane
CID 167555924
(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one
CID 172549691
(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 155575256
2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155575209
6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 161482589
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
CID 46232431
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 70642389
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-trimethylsilane
CID 91746625
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
CID 159684079

Frequently Asked Questions

What is the IUPAC name of 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The IUPAC name of 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one (CID 164848700) is 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one.
What is the SMILES notation for 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The canonical SMILES for 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one is CCCCCc1cc2c(c3c1C(=O)OC(C)(C)O3)C1C=C(C)CCC1C(C)(C)O2.
What is the InChIKey of 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
The InChIKey is UTISXLILOPLANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-7-8-9-10-16-14-19-21(22-20(16)23(26)29-25(5,6)28-22)17-13-15(2)11-12-18(17)24(3,4)27-19/h13-14,17-18H,7-12H2,1-6H3.
What are the key properties of 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one?
2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one has a molecular weight of 398.54 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one is sourced from PubChem (CID 164848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).