(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate

C50H52N2O8 — CID 160682863

About (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate (PubChem CID 160682863) has the molecular formula C50H52N2O8 and a molecular weight of 808.97 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate
• PubChem CID: 160682863
• Molecular Formula: C50H52N2O8
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.37
• IUPAC Name: (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate
• SMILES: C1CCC2=NCCCN2CC1.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H](O)C(=O)OC1Cc2ccccc2C#Cc2ccccc21.OC1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C19H16O3.C16H12O.C9H16N2.C6H8O4/c1-13(20)19(21)22-18-12-16-8-3-2-6-14(16)10-11-15-7-4-5-9-17(15)18;17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16;1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-5(7)10-4(2)6(8)9-3/h2-9,13,18,20H,12H2,1H3;1-8,16-17H,11H2;1-8H2;3-4H,1-2H3/t13-,18?;;;3-,4-/m0..0/s1
• InChIKey: ROJMDNBVTTYLCF-NKDRJTGMSA-N
• XLogP: 6.81
• TPSA: 134.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate?

The IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate (CID 160682863) is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate.

What is the SMILES notation for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate?

The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate is C1CCC2=NCCCN2CC1.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H](O)C(=O)OC1Cc2ccccc2C#Cc2ccccc21.OC1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate?

The InChIKey is ROJMDNBVTTYLCF-NKDRJTGMSA-N. The full InChI is InChI=1S/C19H16O3.C16H12O.C9H16N2.C6H8O4/c1-13(20)19(21)22-18-12-16-8-3-2-6-14(16)10-11-15-7-4-5-9-17(15)18;17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16;1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-5(7)10-4(2)6(8)9-3/h2-9,13,18,20H,12H2,1H3;1-8,16-17H,11H2;1-8H2;3-4H,1-2H3/t13-,18?;;;3-,4-/m0..0/s1.

What are the key properties of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate?

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate has a molecular weight of 808.97 g/mol, XLogP of 6.81, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate is sourced from PubChem (CID 160682863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).