17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one

C18H13ClO4 — CID 118725397

IUPAC17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one
SMILESO=c1c2c(oc3ccc(Cl)cc13)-c1ccccc1OCCCO2
InChIInChI=1S/C18H13ClO4/c19-11-6-7-15-13(10-11)16(20)18-17(23-15)12-4-1-2-5-14(12)21-8-3-9-22-18/h1-2,4-7,10H,3,8-9H2
InChIKeyZIVDNBKQYLEMMP-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.27
Rot. Bonds

About 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one

17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one (PubChem CID 118725397) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one
PubChem CID118725397
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one
SMILESO=c1c2c(oc3ccc(Cl)cc13)-c1ccccc1OCCCO2
InChIInChI=1S/C18H13ClO4/c19-11-6-7-15-13(10-11)16(20)18-17(23-15)12-4-1-2-5-14(12)21-8-3-9-22-18/h1-2,4-7,10H,3,8-9H2
InChIKeyZIVDNBKQYLEMMP-UHFFFAOYSA-N
XLogP4.27
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one (CID 118725397) is 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one is O=c1c2c(oc3ccc(Cl)cc13)-c1ccccc1OCCCO2.
What is the InChIKey of 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one?
The InChIKey is ZIVDNBKQYLEMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c19-11-6-7-15-13(10-11)16(20)18-17(23-15)12-4-1-2-5-14(12)21-8-3-9-22-18/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one?
17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one has a molecular weight of 328.75 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-8,12,21-trioxatetracyclo[11.8.0.02,7.015,20]henicosa-1(13),2,4,6,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 118725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).