3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one

C22H23NO6 — CID 70194668

IUPAC3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(N)ccc21
InChIInChI=1S/C22H23NO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10,23H2,1-2H3/t16-,17-/m1/s1
InChIKeyRSCREACDSODKCK-IAGOWNOFSA-N
MW397.43 g/mol
LogP1.98
Rot. Bonds5

About 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one

3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one (PubChem CID 70194668) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
PubChem CID70194668
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(N)ccc21
InChIInChI=1S/C22H23NO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10,23H2,1-2H3/t16-,17-/m1/s1
InChIKeyRSCREACDSODKCK-IAGOWNOFSA-N
XLogP1.98
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one (CID 70194668) is 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one is CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(N)ccc21.
What is the InChIKey of 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is RSCREACDSODKCK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23NO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10,23H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 397.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 70194668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).