(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one

C15H16O4 — CID 5319035

IUPAC(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
SMILESC/C1=C\CC[C@]23OC2[C@@H](OC3=O)c2c(C)coc2C1
InChIInChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13?,15-/m0/s1
InChIKeyKBMSVODXFLAQNJ-BPCKTKDYSA-N
MW260.29 g/mol
LogP2.61
Rot. Bonds

About (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one

(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one (PubChem CID 5319035) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one.

Molecular Properties

Compound Name(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
PubChem CID5319035
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
SMILESC/C1=C\CC[C@]23OC2[C@@H](OC3=O)c2c(C)coc2C1
InChIInChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13?,15-/m0/s1
InChIKeyKBMSVODXFLAQNJ-BPCKTKDYSA-N
XLogP2.61
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione
CID 74002729
(1S,4E,16R,17R)-14-methoxy-5-methyl-9,11,18,20-tetraoxapentacyclo[14.2.2.01,17.07,15.08,12]icosa-4,7,12,14-tetraen-19-one
CID 101488359
3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
CID 618457
[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
CID 154732101
(1S,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
CID 134977618
(1S,13S,17R)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one
CID 163027376
[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
CID 162919802
(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one
CID 162981334
2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 162852130
(1R,4S,6S,8R,13R,14R)-8-hydroxy-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadec-11-ene-10,16-dione
CID 162868425
(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
CID 14466147
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122

Frequently Asked Questions

What is the IUPAC name of (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one?
The IUPAC name of (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one (CID 5319035) is (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one.
What is the SMILES notation for (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one?
The canonical SMILES for (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one is C/C1=C\CC[C@]23OC2[C@@H](OC3=O)c2c(C)coc2C1.
What is the InChIKey of (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one?
The InChIKey is KBMSVODXFLAQNJ-BPCKTKDYSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13?,15-/m0/s1.
What are the key properties of (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one?
(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one has a molecular weight of 260.29 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one is sourced from PubChem (CID 5319035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).