5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one

C20H16O5 — CID 5318636

IUPAC5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
SMILESCC1(C)CCc2cc3c(cc2O1)oc(=O)c1c2cccc(O)c2oc31
InChIInChI=1S/C20H16O5/c1-20(2)7-6-10-8-12-15(9-14(10)25-20)23-19(22)16-11-4-3-5-13(21)17(11)24-18(12)16/h3-5,8-9,21H,6-7H2,1-2H3
InChIKeyIHQGOXPJZNAHOY-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.50
Rot. Bonds

About 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one

5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one (PubChem CID 5318636) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one.

Molecular Properties

Compound Name5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
PubChem CID5318636
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
SMILESCC1(C)CCc2cc3c(cc2O1)oc(=O)c1c2cccc(O)c2oc31
InChIInChI=1S/C20H16O5/c1-20(2)7-6-10-8-12-15(9-14(10)25-20)23-19(22)16-11-4-3-5-13(21)17(11)24-18(12)16/h3-5,8-9,21H,6-7H2,1-2H3
InChIKeyIHQGOXPJZNAHOY-UHFFFAOYSA-N
XLogP4.50
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one?
The IUPAC name of 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one (CID 5318636) is 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one.
What is the SMILES notation for 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one?
The canonical SMILES for 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one is CC1(C)CCc2cc3c(cc2O1)oc(=O)c1c2cccc(O)c2oc31.
What is the InChIKey of 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one?
The InChIKey is IHQGOXPJZNAHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-20(2)7-6-10-8-12-15(9-14(10)25-20)23-19(22)16-11-4-3-5-13(21)17(11)24-18(12)16/h3-5,8-9,21H,6-7H2,1-2H3.
What are the key properties of 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one?
5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one has a molecular weight of 336.34 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one is sourced from PubChem (CID 5318636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).