1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one

C20H25NO4 — CID 123679246

IUPAC1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one
SMILESC=CCN1CCC23c4c(ccc(O)c4OC2C(=O)CC)CC1C3(C)O
InChIInChI=1S/C20H25NO4/c1-4-9-21-10-8-20-16-12(11-15(21)19(20,3)24)6-7-14(23)17(16)25-18(20)13(22)5-2/h4,6-7,15,18,23-24H,1,5,8-11H2,2-3H3
InChIKeyIDAFKFBZOKFKEQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.94
Rot. Bonds4

About 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one

1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one (PubChem CID 123679246) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one
PubChem CID123679246
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one
SMILESC=CCN1CCC23c4c(ccc(O)c4OC2C(=O)CC)CC1C3(C)O
InChIInChI=1S/C20H25NO4/c1-4-9-21-10-8-20-16-12(11-15(21)19(20,3)24)6-7-14(23)17(16)25-18(20)13(22)5-2/h4,6-7,15,18,23-24H,1,5,8-11H2,2-3H3
InChIKeyIDAFKFBZOKFKEQ-UHFFFAOYSA-N
XLogP1.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one with MolForge

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Related Compounds

(1S,2R,10R,15S)-2-[(E)-C-ethyl-N-[(E)-1-[(1S,2R,10R,15R)-5-hydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]prop-2-enylideneamino]carbonimidoyl]-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol
CID 118016539
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4aR,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303879
(4R,4aS,7Z,7aR,12bS)-7-[(Z)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5485208
(4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one chloride
CID 129010253
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydroiodide
CID 174234354
4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 22184317
(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrate;hydrochloride
CID 117072402
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667

Frequently Asked Questions

What is the IUPAC name of 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one?
The IUPAC name of 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one (CID 123679246) is 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one.
What is the SMILES notation for 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one?
The canonical SMILES for 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one is C=CCN1CCC23c4c(ccc(O)c4OC2C(=O)CC)CC1C3(C)O.
What is the InChIKey of 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one?
The InChIKey is IDAFKFBZOKFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-9-21-10-8-20-16-12(11-15(21)19(20,3)24)6-7-14(23)17(16)25-18(20)13(22)5-2/h4,6-7,15,18,23-24H,1,5,8-11H2,2-3H3.
What are the key properties of 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one?
1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one has a molecular weight of 343.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,15-dihydroxy-15-methyl-11-prop-2-enyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl)propan-1-one is sourced from PubChem (CID 123679246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).