(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione

C16H14O3 — CID 163101082

IUPAC(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione
SMILESC[C@@]12C=CC=C3CO[C@@H](C4=C(C1)C(=O)C=CC4=O)[C@H]32
InChIInChI=1S/C16H14O3/c1-16-6-2-3-9-8-19-15(14(9)16)13-10(7-16)11(17)4-5-12(13)18/h2-6,14-15H,7-8H2,1H3/t14-,15-,16+/m0/s1
InChIKeyFFYSUPXTAIBNCU-HRCADAONSA-N
MW254.28 g/mol
LogP1.91
Rot. Bonds

About (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione

(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione (PubChem CID 163101082) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione.

Molecular Properties

Compound Name(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione
PubChem CID163101082
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione
SMILESC[C@@]12C=CC=C3CO[C@@H](C4=C(C1)C(=O)C=CC4=O)[C@H]32
InChIInChI=1S/C16H14O3/c1-16-6-2-3-9-8-19-15(14(9)16)13-10(7-16)11(17)4-5-12(13)18/h2-6,14-15H,7-8H2,1H3/t14-,15-,16+/m0/s1
InChIKeyFFYSUPXTAIBNCU-HRCADAONSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione?
The IUPAC name of (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione (CID 163101082) is (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione.
What is the SMILES notation for (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione?
The canonical SMILES for (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione is C[C@@]12C=CC=C3CO[C@@H](C4=C(C1)C(=O)C=CC4=O)[C@H]32.
What is the InChIKey of (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione?
The InChIKey is FFYSUPXTAIBNCU-HRCADAONSA-N. The full InChI is InChI=1S/C16H14O3/c1-16-6-2-3-9-8-19-15(14(9)16)13-10(7-16)11(17)4-5-12(13)18/h2-6,14-15H,7-8H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione?
(1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione has a molecular weight of 254.28 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,16S)-9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione is sourced from PubChem (CID 163101082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).