11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one

C24H26O5 — CID 162847035

IUPAC11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
SMILESCC(C)=CC(=O)C1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4
InChIInChI=1S/C24H26O5/c1-12(2)10-15(25)21-19-14-8-9-24(21,5)29-22-13-6-7-18(26)27-16(13)11-17(20(19)22)28-23(14,3)4/h6-7,10-11,14,19,21H,8-9H2,1-5H3
InChIKeyHUYZADBSQJFAIK-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.76
Rot. Bonds2

About 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one

11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one (PubChem CID 162847035) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one.

Molecular Properties

Compound Name11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
PubChem CID162847035
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
SMILESCC(C)=CC(=O)C1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4
InChIInChI=1S/C24H26O5/c1-12(2)10-15(25)21-19-14-8-9-24(21,5)29-22-13-6-7-18(26)27-16(13)11-17(20(19)22)28-23(14,3)4/h6-7,10-11,14,19,21H,8-9H2,1-5H3
InChIKeyHUYZADBSQJFAIK-UHFFFAOYSA-N
XLogP4.76
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one with MolForge

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Related Compounds

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
CID 163023247
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
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide
CID 44518620
(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
CID 102442925
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 78385435
[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate
CID 163005203
[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
CID 162987193
(2R,3S)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
CID 10250145
[(9R,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
CID 1119130

Frequently Asked Questions

What is the IUPAC name of 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The IUPAC name of 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one (CID 162847035) is 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one.
What is the SMILES notation for 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The canonical SMILES for 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one is CC(C)=CC(=O)C1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4.
What is the InChIKey of 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The InChIKey is HUYZADBSQJFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-12(2)10-15(25)21-19-14-8-9-24(21,5)29-22-13-6-7-18(26)27-16(13)11-17(20(19)22)28-23(14,3)4/h6-7,10-11,14,19,21H,8-9H2,1-5H3.
What are the key properties of 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one has a molecular weight of 394.47 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,15-trimethyl-16-(3-methylbut-2-enoyl)-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one is sourced from PubChem (CID 162847035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).