19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one

C30H25F3O4 — CID 167299781

IUPAC19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one
SMILESCCCC1CC1c1ccc2c3c(ccc2c1)C(C)(C)c1cc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2cc1-3
InChIInChI=1S/C30H25F3O4/c1-4-5-14-11-18(14)16-6-8-17-15(10-16)7-9-21-24(17)19-12-20-23(13-22(19)29(21,2)3)37-28(36)25(26(20)34)27(35)30(31,32)33/h6-10,12-14,18,34H,4-5,11H2,1-3H3
InChIKeyCDSFECAYGDROGD-UHFFFAOYSA-N
MW506.52 g/mol
LogP7.61
Rot. Bonds4

About 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one

19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one (PubChem CID 167299781) has the molecular formula C30H25F3O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one.

Molecular Properties

Compound Name19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one
PubChem CID167299781
Molecular FormulaC30H25F3O4
Molecular Weight506.52 g/mol
Exact Mass506.17
IUPAC Name19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one
SMILESCCCC1CC1c1ccc2c3c(ccc2c1)C(C)(C)c1cc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2cc1-3
InChIInChI=1S/C30H25F3O4/c1-4-5-14-11-18(14)16-6-8-17-15(10-16)7-9-21-24(17)19-12-20-23(13-22(19)29(21,2)3)37-28(36)25(26(20)34)27(35)30(31,32)33/h6-10,12-14,18,34H,4-5,11H2,1-3H3
InChIKeyCDSFECAYGDROGD-UHFFFAOYSA-N
XLogP7.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one?
The IUPAC name of 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one (CID 167299781) is 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one.
What is the SMILES notation for 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one?
The canonical SMILES for 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one is CCCC1CC1c1ccc2c3c(ccc2c1)C(C)(C)c1cc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2cc1-3.
What is the InChIKey of 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one?
The InChIKey is CDSFECAYGDROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O4/c1-4-5-14-11-18(14)16-6-8-17-15(10-16)7-9-21-24(17)19-12-20-23(13-22(19)29(21,2)3)37-28(36)25(26(20)34)27(35)30(31,32)33/h6-10,12-14,18,34H,4-5,11H2,1-3H3.
What are the key properties of 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one?
19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one has a molecular weight of 506.52 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-12,12-dimethyl-6-(2-propylcyclopropyl)-18-(2,2,2-trifluoroacetyl)-16-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3(8),4,6,9,14,18,20-nonaen-17-one is sourced from PubChem (CID 167299781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).