5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol

C21H25NO4 — CID 11523256

IUPAC5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(O)cc(O)c1)N2
InChIInChI=1S/C21H25NO4/c1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(22-17)12-8-14(23)11-15(24)9-12/h4-5,8-11,18-20,22-24H,6-7H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyIUBNARDSRYASTG-ZCNNSNEGSA-N
MW355.43 g/mol
LogP4.02
Rot. Bonds1

About 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol

5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol (PubChem CID 11523256) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol
PubChem CID11523256
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(O)cc(O)c1)N2
InChIInChI=1S/C21H25NO4/c1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(22-17)12-8-14(23)11-15(24)9-12/h4-5,8-11,18-20,22-24H,6-7H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyIUBNARDSRYASTG-ZCNNSNEGSA-N
XLogP4.02
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol (CID 11523256) is 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol is CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cc(O)cc(O)c1)N2.
What is the InChIKey of 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol?
The InChIKey is IUBNARDSRYASTG-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(22-17)12-8-14(23)11-15(24)9-12/h4-5,8-11,18-20,22-24H,6-7H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol?
5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol has a molecular weight of 355.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol is sourced from PubChem (CID 11523256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).