(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol

C21H31NO3 — CID 87643262

IUPAC(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N/O)C(C)(C)CCC21
InChIInChI=1S/C21H31NO3/c1-6-7-9-20(2,3)13-11-15(23)17-14-8-10-21(4,5)19(22-24)18(14)25-16(17)12-13/h11-12,14,18,23-24H,6-10H2,1-5H3/b22-19-
InChIKeyXJUOEZCUSLDLLH-QOCHGBHMSA-N
MW345.48 g/mol
LogP5.35
Rot. Bonds4

About (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol

(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol (PubChem CID 87643262) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol.

Molecular Properties

Compound Name(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol
PubChem CID87643262
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N/O)C(C)(C)CCC21
InChIInChI=1S/C21H31NO3/c1-6-7-9-20(2,3)13-11-15(23)17-14-8-10-21(4,5)19(22-24)18(14)25-16(17)12-13/h11-12,14,18,23-24H,6-10H2,1-5H3/b22-19-
InChIKeyXJUOEZCUSLDLLH-QOCHGBHMSA-N
XLogP5.35
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol?
The IUPAC name of (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol (CID 87643262) is (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol.
What is the SMILES notation for (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol?
The canonical SMILES for (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol is CCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N/O)C(C)(C)CCC21.
What is the InChIKey of (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol?
The InChIKey is XJUOEZCUSLDLLH-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H31NO3/c1-6-7-9-20(2,3)13-11-15(23)17-14-8-10-21(4,5)19(22-24)18(14)25-16(17)12-13/h11-12,14,18,23-24H,6-10H2,1-5H3/b22-19-.
What are the key properties of (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol?
(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol has a molecular weight of 345.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol is sourced from PubChem (CID 87643262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).