(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one

C17H17NO4 — CID 10086100

IUPAC(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
SMILESO=C1C[C@]23CCCN2CCc2cc4c(cc2C3=C1O)OCO4
InChIInChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2/t17-/m0/s1
InChIKeyFDWVASNYLQYPMN-KRWDZBQOSA-N
MW299.33 g/mol
LogP2.05
Rot. Bonds

About (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one

(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one (PubChem CID 10086100) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one.

Molecular Properties

Compound Name(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
PubChem CID10086100
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
SMILESO=C1C[C@]23CCCN2CCc2cc4c(cc2C3=C1O)OCO4
InChIInChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2/t17-/m0/s1
InChIKeyFDWVASNYLQYPMN-KRWDZBQOSA-N
XLogP2.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one?
The IUPAC name of (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one (CID 10086100) is (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one.
What is the SMILES notation for (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one?
The canonical SMILES for (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one is O=C1C[C@]23CCCN2CCc2cc4c(cc2C3=C1O)OCO4.
What is the InChIKey of (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one?
The InChIKey is FDWVASNYLQYPMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2/t17-/m0/s1.
What are the key properties of (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one?
(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one has a molecular weight of 299.33 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one is sourced from PubChem (CID 10086100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).