[(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

C25H35NO6 — CID 121448217

IUPAC[(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
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CO)C1CC3=O
InChIInChI=1S/C25H35NO6/c1-16-17-4-7-25(21(16)29)19(12-17)24(15-32-22(30)26-8-10-31-11-9-26)6-3-5-23(2,14-27)18(24)13-20(25)28/h17-19,27H,1,3-15H2,2H3/t17-,18?,19?,23-,24-,25+/m0/s1
InChIKeyPXMMACOHPGGCGC-GMOJWYAASA-N
MW445.56 g/mol
LogP2.75
Rot. Bonds3

About [(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

[(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 (PubChem CID 121448217) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121448217
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name[(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
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CO)C1CC3=O
InChIInChI=1S/C25H35NO6/c1-16-17-4-7-25(21(16)29)19(12-17)24(15-32-22(30)26-8-10-31-11-9-26)6-3-5-23(2,14-27)18(24)13-20(25)28/h17-19,27H,1,3-15H2,2H3/t17-,18?,19?,23-,24-,25+/m0/s1
InChIKeyPXMMACOHPGGCGC-GMOJWYAASA-N
XLogP2.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@]23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CO)C1CC3=O.
What is the InChIKey of [(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?
The InChIKey is PXMMACOHPGGCGC-GMOJWYAASA-N. The full InChI is InChI=1S/C25H35NO6/c1-16-17-4-7-25(21(16)29)19(12-17)24(15-32-22(30)26-8-10-31-11-9-26)6-3-5-23(2,14-27)18(24)13-20(25)28/h17-19,27H,1,3-15H2,2H3/t17-,18?,19?,23-,24-,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 445.56 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121448217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).