4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one

C18H29NO5 — CID 163033792

IUPAC4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one
SMILESCC=C1COC2CCN3CC(O)C(COC(=O)C(C)(O)C(C)C1)C23
InChIInChI=1S/C18H29NO5/c1-4-12-7-11(2)18(3,22)17(21)24-10-13-14(20)8-19-6-5-15(16(13)19)23-9-12/h4,11,13-16,20,22H,5-10H2,1-3H3
InChIKeyRASUILXKRVIWQK-UHFFFAOYSA-N
MW339.43 g/mol
LogP0.72
Rot. Bonds

About 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one

4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one (PubChem CID 163033792) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one.

Molecular Properties

Compound Name4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one
PubChem CID163033792
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one
SMILESCC=C1COC2CCN3CC(O)C(COC(=O)C(C)(O)C(C)C1)C23
InChIInChI=1S/C18H29NO5/c1-4-12-7-11(2)18(3,22)17(21)24-10-13-14(20)8-19-6-5-15(16(13)19)23-9-12/h4,11,13-16,20,22H,5-10H2,1-3H3
InChIKeyRASUILXKRVIWQK-UHFFFAOYSA-N
XLogP0.72
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,4Z,6R,7R,11S,12S,17R)-6-deuterio-7,12-dihydroxy-7-methyl-4-(1,2,2,2-tetradeuterioethylidene)-6-(trideuteriomethyl)-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
CID 10618600
(1R,4E,7S,11S,12S,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
CID 162882386
(1R,4Z,11S,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
CID 23305290
(1R,4Z,6S,7R,11R,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
CID 11900045
(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione;hydrochloride
CID 20840617
(4Z)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-dione
CID 5352417
(1R,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 162932519
(1R,4E,6S,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 5318449
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(1R,4E,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 6442498
(1R,4E,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 6442572
(1R,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 23305288

Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one?
The IUPAC name of 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one (CID 163033792) is 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one.
What is the SMILES notation for 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one?
The canonical SMILES for 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one is CC=C1COC2CCN3CC(O)C(COC(=O)C(C)(O)C(C)C1)C23.
What is the InChIKey of 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one?
The InChIKey is RASUILXKRVIWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-12-7-11(2)18(3,22)17(21)24-10-13-14(20)8-19-6-5-15(16(13)19)23-9-12/h4,11,13-16,20,22H,5-10H2,1-3H3.
What are the key properties of 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one?
4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one has a molecular weight of 339.43 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecan-8-one is sourced from PubChem (CID 163033792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).