9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one

C18H15NO4 — CID 11594731

IUPAC9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one
SMILESCC1(C)C=Cc2c(cc(CO)c3c(=O)c4cccnc4oc23)O1
InChIInChI=1S/C18H15NO4/c1-18(2)6-5-11-13(23-18)8-10(9-20)14-15(21)12-4-3-7-19-17(12)22-16(11)14/h3-8,20H,9H2,1-2H3
InChIKeyXCPHVUZDDTWGFP-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.02
Rot. Bonds1

About 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one

9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one (PubChem CID 11594731) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one
PubChem CID11594731
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one
SMILESCC1(C)C=Cc2c(cc(CO)c3c(=O)c4cccnc4oc23)O1
InChIInChI=1S/C18H15NO4/c1-18(2)6-5-11-13(23-18)8-10(9-20)14-15(21)12-4-3-7-19-17(12)22-16(11)14/h3-8,20H,9H2,1-2H3
InChIKeyXCPHVUZDDTWGFP-UHFFFAOYSA-N
XLogP3.02
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one?
The IUPAC name of 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one (CID 11594731) is 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one.
What is the SMILES notation for 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one?
The canonical SMILES for 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one is CC1(C)C=Cc2c(cc(CO)c3c(=O)c4cccnc4oc23)O1.
What is the InChIKey of 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one?
The InChIKey is XCPHVUZDDTWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-18(2)6-5-11-13(23-18)8-10(9-20)14-15(21)12-4-3-7-19-17(12)22-16(11)14/h3-8,20H,9H2,1-2H3.
What are the key properties of 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one?
9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one has a molecular weight of 309.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5,5-dimethyl-6,18-dioxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,8,12(17),13,15-heptaen-11-one is sourced from PubChem (CID 11594731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).