(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol

C20H29NO3 — CID 12000975

IUPAC(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
SMILESCCCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N\O)CCCC21
InChIInChI=1S/C20H29NO3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21-23)19(14)24-17(18)12-13/h11-12,14,19,22-23H,4-10H2,1-3H3/b21-15-
InChIKeyRODVDDICIGIRCN-QNGOZBTKSA-N
MW331.46 g/mol
LogP5.11
Rot. Bonds5

About (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol

(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol (PubChem CID 12000975) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol.

Molecular Properties

Compound Name(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
PubChem CID12000975
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
SMILESCCCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N\O)CCCC21
InChIInChI=1S/C20H29NO3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21-23)19(14)24-17(18)12-13/h11-12,14,19,22-23H,4-10H2,1-3H3/b21-15-
InChIKeyRODVDDICIGIRCN-QNGOZBTKSA-N
XLogP5.11
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol with MolForge

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Related Compounds

9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
(6E)-6-hydroxyimino-7,7-dimethyl-3-(2-methylhexan-2-yl)-5a,8,9,9a-tetrahydrodibenzofuran-1-ol
CID 87643262
3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
CID 12000709
7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 170610367
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol?
The IUPAC name of (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol (CID 12000975) is (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol.
What is the SMILES notation for (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol?
The canonical SMILES for (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol is CCCCCC(C)(C)c1cc(O)c2c(c1)OC1/C(=N\O)CCCC21.
What is the InChIKey of (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol?
The InChIKey is RODVDDICIGIRCN-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21-23)19(14)24-17(18)12-13/h11-12,14,19,22-23H,4-10H2,1-3H3/b21-15-.
What are the key properties of (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol?
(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol has a molecular weight of 331.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol is sourced from PubChem (CID 12000975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).