(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane

C17H25NO3 — CID 143021411

IUPAC(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane
SMILESCCCCc1ccc(OC)c2c1C1C=C[C@@H](O)C[C@@H]1O2.N
InChIInChI=1S/C17H22O3.H3N/c1-3-4-5-11-6-9-14(19-2)17-16(11)13-8-7-12(18)10-15(13)20-17;/h6-9,12-13,15,18H,3-5,10H2,1-2H3;1H3/t12-,13?,15+;/m1./s1
InChIKeyOFHCLPJZBOJRLW-MBGOMGHDSA-N
MW291.39 g/mol
LogP3.37
Rot. Bonds4

About (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane

(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane (PubChem CID 143021411) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane.

Molecular Properties

Compound Name(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane
PubChem CID143021411
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane
SMILESCCCCc1ccc(OC)c2c1C1C=C[C@@H](O)C[C@@H]1O2.N
InChIInChI=1S/C17H22O3.H3N/c1-3-4-5-11-6-9-14(19-2)17-16(11)13-8-7-12(18)10-15(13)20-17;/h6-9,12-13,15,18H,3-5,10H2,1-2H3;1H3/t12-,13?,15+;/m1./s1
InChIKeyOFHCLPJZBOJRLW-MBGOMGHDSA-N
XLogP3.37
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane with MolForge

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Related Compounds

(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
CID 70834488
9-(ethylamino)-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
CID 143631538
(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 16667187
1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747
4-methoxy-7-propyl-1,3-benzodioxole
CID 14601156
(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 163782729
(4-butyl-3-methoxyphenyl)-methoxymethanol
CID 143067809
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
2,2-dibutyl-4,7-dimethoxy-1,3-dihydroindene
CID 139220157
2-[2-(4-butyl-2-methoxyphenyl)ethyl]oxirane
CID 89049664
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049

Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane?
The IUPAC name of (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane (CID 143021411) is (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane.
What is the SMILES notation for (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane?
The canonical SMILES for (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane is CCCCc1ccc(OC)c2c1C1C=C[C@@H](O)C[C@@H]1O2.N.
What is the InChIKey of (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane?
The InChIKey is OFHCLPJZBOJRLW-MBGOMGHDSA-N. The full InChI is InChI=1S/C17H22O3.H3N/c1-3-4-5-11-6-9-14(19-2)17-16(11)13-8-7-12(18)10-15(13)20-17;/h6-9,12-13,15,18H,3-5,10H2,1-2H3;1H3/t12-,13?,15+;/m1./s1.
What are the key properties of (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane?
(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane has a molecular weight of 291.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane is sourced from PubChem (CID 143021411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).