8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one

C19H19BrO5 — CID 5251654

IUPAC8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one
SMILESCC1(C)Oc2c3c(c4ccc(=O)oc4c2Br)OC2(C)CCC1C3C2O
InChIInChI=1S/C19H19BrO5/c1-18(2)9-6-7-19(3)17(22)11(9)12-14(25-19)8-4-5-10(21)23-15(8)13(20)16(12)24-18/h4-5,9,11,17,22H,6-7H2,1-3H3
InChIKeyQLNXFLNYIRGABK-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.73
Rot. Bonds

About 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one

8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one (PubChem CID 5251654) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one.

Molecular Properties

Compound Name8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one
PubChem CID5251654
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one
SMILESCC1(C)Oc2c3c(c4ccc(=O)oc4c2Br)OC2(C)CCC1C3C2O
InChIInChI=1S/C19H19BrO5/c1-18(2)9-6-7-19(3)17(22)11(9)12-14(25-19)8-4-5-10(21)23-15(8)13(20)16(12)24-18/h4-5,9,11,17,22H,6-7H2,1-3H3
InChIKeyQLNXFLNYIRGABK-UHFFFAOYSA-N
XLogP3.73
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one with MolForge

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Related Compounds

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CID 162847035
16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
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(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
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4-bromo-9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
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(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 163193433

Frequently Asked Questions

What is the IUPAC name of 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one?
The IUPAC name of 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one (CID 5251654) is 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one.
What is the SMILES notation for 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one?
The canonical SMILES for 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one is CC1(C)Oc2c3c(c4ccc(=O)oc4c2Br)OC2(C)CCC1C3C2O.
What is the InChIKey of 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one?
The InChIKey is QLNXFLNYIRGABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-18(2)9-6-7-19(3)17(22)11(9)12-14(25-19)8-4-5-10(21)23-15(8)13(20)16(12)24-18/h4-5,9,11,17,22H,6-7H2,1-3H3.
What are the key properties of 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one?
8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one has a molecular weight of 407.26 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1(18),2(7),3,8-tetraen-5-one is sourced from PubChem (CID 5251654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).