4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol

C25H28O3 — CID 71210881

IUPAC4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
SMILESCOc1cc(C)c2c3c1OC1CC(O)C=CC31CCC2(C)Cc1ccccc1
InChIInChI=1S/C25H28O3/c1-16-13-19(27-3)23-22-21(16)24(2,15-17-7-5-4-6-8-17)11-12-25(22)10-9-18(26)14-20(25)28-23/h4-10,13,18,20,26H,11-12,14-15H2,1-3H3
InChIKeyFKQDJIJEPGHRDE-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.62
Rot. Bonds3

About 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol

4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol (PubChem CID 71210881) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol.

Molecular Properties

Compound Name4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
PubChem CID71210881
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
SMILESCOc1cc(C)c2c3c1OC1CC(O)C=CC31CCC2(C)Cc1ccccc1
InChIInChI=1S/C25H28O3/c1-16-13-19(27-3)23-22-21(16)24(2,15-17-7-5-4-6-8-17)11-12-25(22)10-9-18(26)14-20(25)28-23/h4-10,13,18,20,26H,11-12,14-15H2,1-3H3
InChIKeyFKQDJIJEPGHRDE-UHFFFAOYSA-N
XLogP4.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol with MolForge

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Related Compounds

(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
CID 71215713
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163865814
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783313
(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride
CID 159269090
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol?
The IUPAC name of 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol (CID 71210881) is 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol.
What is the SMILES notation for 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol?
The canonical SMILES for 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol is COc1cc(C)c2c3c1OC1CC(O)C=CC31CCC2(C)Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol?
The InChIKey is FKQDJIJEPGHRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-16-13-19(27-3)23-22-21(16)24(2,15-17-7-5-4-6-8-17)11-12-25(22)10-9-18(26)14-20(25)28-23/h4-10,13,18,20,26H,11-12,14-15H2,1-3H3.
What are the key properties of 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol?
4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol has a molecular weight of 376.50 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol is sourced from PubChem (CID 71210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).