(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione

C25H35NO5 — CID 121448254

IUPAC(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCCC1[C@H](CN1CCOCC1)C3=O
InChIInChI=1S/C25H35NO5/c1-3-4-7-24-19(6-11-31-23(24)29)18(15-26-9-12-30-13-10-26)22(28)25-8-5-17(14-20(24)25)16(2)21(25)27/h17-20H,2-15H2,1H3/t17-,18-,19?,20?,24?,25-/m0/s1
InChIKeyFGVBJMBKGYGOSF-RGGUDIMWSA-N
MW429.56 g/mol
LogP2.80
Rot. Bonds5

About (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione

(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione (PubChem CID 121448254) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione.

Molecular Properties

Compound Name(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
PubChem CID121448254
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCCC1[C@H](CN1CCOCC1)C3=O
InChIInChI=1S/C25H35NO5/c1-3-4-7-24-19(6-11-31-23(24)29)18(15-26-9-12-30-13-10-26)22(28)25-8-5-17(14-20(24)25)16(2)21(25)27/h17-20H,2-15H2,1H3/t17-,18-,19?,20?,24?,25-/m0/s1
InChIKeyFGVBJMBKGYGOSF-RGGUDIMWSA-N
XLogP2.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione with MolForge

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Related Compounds

(1R,3R,5S,12S)-9-butyl-3-(hydroxymethyl)-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
CID 121448287
(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121448240
(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one
CID 121448294
[(5R,9S,12S)-5-ethyl-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121445019
4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione
CID 166667744
[(1R,5R,9S,12S)-5-(hydroxymethyl)-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121448217
8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3837067
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
3-butyl-4-methyl-3-phenyloxan-2-one
CID 70111005
2,2-dimethyl-6-(morpholin-4-ylmethyl)cyclohexan-1-ol
CID 79848658
4-[[(1R,3S)-3-(butoxymethyl)-2,2-dimethylcyclobutyl]methyl]morpholine
CID 70307790
2,5-bis(morpholin-4-ylmethyl)cyclopentan-1-one;dihydrochloride
CID 53422915

Frequently Asked Questions

What is the IUPAC name of (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione?
The IUPAC name of (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione (CID 121448254) is (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione.
What is the SMILES notation for (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione?
The canonical SMILES for (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione is C=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCCC1[C@H](CN1CCOCC1)C3=O.
What is the InChIKey of (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione?
The InChIKey is FGVBJMBKGYGOSF-RGGUDIMWSA-N. The full InChI is InChI=1S/C25H35NO5/c1-3-4-7-24-19(6-11-31-23(24)29)18(15-26-9-12-30-13-10-26)22(28)25-8-5-17(14-20(24)25)16(2)21(25)27/h17-20H,2-15H2,1H3/t17-,18-,19?,20?,24?,25-/m0/s1.
What are the key properties of (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione?
(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione has a molecular weight of 429.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione is sourced from PubChem (CID 121448254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).