11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione

C16H14O6 — CID 74002729

IUPAC11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione
SMILESCC1=CCCC23OC2C(OC3=O)C2=C(C1)C(=O)C(=O)C=C2O
InChIInChI=1S/C16H14O6/c1-7-3-2-4-16-14(22-16)13(21-15(16)20)11-8(5-7)12(19)10(18)6-9(11)17/h3,6,13-14,17H,2,4-5H2,1H3
InChIKeySFYDUWPUVSAYBE-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.07
Rot. Bonds

About 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione

11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione (PubChem CID 74002729) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione.

Molecular Properties

Compound Name11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione
PubChem CID74002729
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione
SMILESCC1=CCCC23OC2C(OC3=O)C2=C(C1)C(=O)C(=O)C=C2O
InChIInChI=1S/C16H14O6/c1-7-3-2-4-16-14(22-16)13(21-15(16)20)11-8(5-7)12(19)10(18)6-9(11)17/h3,6,13-14,17H,2,4-5H2,1H3
InChIKeySFYDUWPUVSAYBE-UHFFFAOYSA-N
XLogP1.07
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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,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
[(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
2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 162852130
(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
CID 71766735
(1S,2S,3S,10Z,14R,15R)-2-hydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadeca-6,10-diene-5,8-dione
CID 163067656
(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
6-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatetracyclo[11.2.2.01,14.06,10]heptadeca-7,10-diene-9,16-dione
CID 74051741
(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
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione?
The IUPAC name of 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) is 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione.
What is the SMILES notation for 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione?
The canonical SMILES for 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione is CC1=CCCC23OC2C(OC3=O)C2=C(C1)C(=O)C(=O)C=C2O.
What is the InChIKey of 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione?
The InChIKey is SFYDUWPUVSAYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-7-3-2-4-16-14(22-16)13(21-15(16)20)11-8(5-7)12(19)10(18)6-9(11)17/h3,6,13-14,17H,2,4-5H2,1H3.
What are the key properties of 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione?
11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione has a molecular weight of 302.28 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),10-triene-8,9,16-trione is sourced from PubChem (CID 74002729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).