ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one

C21H31NO4 — CID 170710277

IUPACethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one
SMILESC=CCN1CC2(CC(=O)CC)c3c(ccc(O)c3O)CC1C2(C)O.CC
InChIInChI=1S/C19H25NO4.C2H6/c1-4-8-20-11-19(10-13(21)5-2)16-12(6-7-14(22)17(16)23)9-15(20)18(19,3)24;1-2/h4,6-7,15,22-24H,1,5,8-11H2,2-3H3;1-2H3
InChIKeyIAIAARCVBBUREC-UHFFFAOYSA-N
MW361.48 g/mol
LogP2.91
Rot. Bonds5

About ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one

ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one (PubChem CID 170710277) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one.

Molecular Properties

Compound Nameethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one
PubChem CID170710277
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one
SMILESC=CCN1CC2(CC(=O)CC)c3c(ccc(O)c3O)CC1C2(C)O.CC
InChIInChI=1S/C19H25NO4.C2H6/c1-4-8-20-11-19(10-13(21)5-2)16-12(6-7-14(22)17(16)23)9-15(20)18(19,3)24;1-2/h4,6-7,15,22-24H,1,5,8-11H2,2-3H3;1-2H3
InChIKeyIAIAARCVBBUREC-UHFFFAOYSA-N
XLogP2.91
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one with MolForge

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Related Compounds

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
(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
(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
(1S,9R,13S)-10-ethyl-13-methyl-1-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90673013
(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
(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
13-methoxy-1-[(E)-2-methoxybut-2-enyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,4-diol
CID 142943163
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
(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol
CID 131953408

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one?
The IUPAC name of ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one (CID 170710277) is ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one.
What is the SMILES notation for ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one?
The canonical SMILES for ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one is C=CCN1CC2(CC(=O)CC)c3c(ccc(O)c3O)CC1C2(C)O.CC.
What is the InChIKey of ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one?
The InChIKey is IAIAARCVBBUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.C2H6/c1-4-8-20-11-19(10-13(21)5-2)16-12(6-7-14(22)17(16)23)9-15(20)18(19,3)24;1-2/h4,6-7,15,22-24H,1,5,8-11H2,2-3H3;1-2H3.
What are the key properties of ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one?
ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one has a molecular weight of 361.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3,4,12-trihydroxy-12-methyl-10-prop-2-enyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)butan-2-one is sourced from PubChem (CID 170710277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).