methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate

C23H23NO5 — CID 123950809

IUPACmethyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CCCc1cc(-c3onc(C)c3C(O)O)ccc1-2
InChIInChI=1S/C23H23NO5/c1-13-21(23(26)27)22(29-24-13)17-7-9-19-16(12-17)5-3-4-15-10-14(6-8-18(15)19)11-20(25)28-2/h6-10,12,23,26-27H,3-5,11H2,1-2H3
InChIKeyFBCMSHUZLXCEQY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate

methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate (PubChem CID 123950809) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate
PubChem CID123950809
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CCCc1cc(-c3onc(C)c3C(O)O)ccc1-2
InChIInChI=1S/C23H23NO5/c1-13-21(23(26)27)22(29-24-13)17-7-9-19-16(12-17)5-3-4-15-10-14(6-8-18(15)19)11-20(25)28-2/h6-10,12,23,26-27H,3-5,11H2,1-2H3
InChIKeyFBCMSHUZLXCEQY-UHFFFAOYSA-N
XLogP3.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate?
The IUPAC name of methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate (CID 123950809) is methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate.
What is the SMILES notation for methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate?
The canonical SMILES for methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate is COC(=O)Cc1ccc2c(c1)CCCc1cc(-c3onc(C)c3C(O)O)ccc1-2.
What is the InChIKey of methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate?
The InChIKey is FBCMSHUZLXCEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-13-21(23(26)27)22(29-24-13)17-7-9-19-16(12-17)5-3-4-15-10-14(6-8-18(15)19)11-20(25)28-2/h6-10,12,23,26-27H,3-5,11H2,1-2H3.
What are the key properties of methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate?
methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate has a molecular weight of 393.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[13-[4-(dihydroxymethyl)-3-methyl-1,2-oxazol-5-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]acetate is sourced from PubChem (CID 123950809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).