(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione

C15H20O5 — CID 162907634

IUPAC(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
SMILESC[C@H]1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H]3C[C@H](CC[C@@H]21)C(=O)O3
InChIInChI=1S/C15H20O5/c1-7-9-4-3-8-5-10(18-14(8)17)12-15(2,20-12)6-11(9)19-13(7)16/h7-12H,3-6H2,1-2H3/t7-,8+,9-,10+,11+,12+,15-/m1/s1
InChIKeyYOFBLNIXKZVLJD-NKMCMAPESA-N
MW280.32 g/mol
LogP1.44
Rot. Bonds

About (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione

(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione (PubChem CID 162907634) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione.

Molecular Properties

Compound Name(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
PubChem CID162907634
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
SMILESC[C@H]1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H]3C[C@H](CC[C@@H]21)C(=O)O3
InChIInChI=1S/C15H20O5/c1-7-9-4-3-8-5-10(18-14(8)17)12-15(2,20-12)6-11(9)19-13(7)16/h7-12H,3-6H2,1-2H3/t7-,8+,9-,10+,11+,12+,15-/m1/s1
InChIKeyYOFBLNIXKZVLJD-NKMCMAPESA-N
XLogP1.44
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione with MolForge

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Related Compounds

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CID 162988796
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(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
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(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
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CID 162847975
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
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(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3S,3aR,4aS,5S,8aR,9aS)-3,5,8a-trimethyl-3a,4,4a,5,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,6-dione
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(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
CID 821401
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione?
The IUPAC name of (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione (CID 162907634) is (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione.
What is the SMILES notation for (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione?
The canonical SMILES for (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione is C[C@H]1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H]3C[C@H](CC[C@@H]21)C(=O)O3.
What is the InChIKey of (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione?
The InChIKey is YOFBLNIXKZVLJD-NKMCMAPESA-N. The full InChI is InChI=1S/C15H20O5/c1-7-9-4-3-8-5-10(18-14(8)17)12-15(2,20-12)6-11(9)19-13(7)16/h7-12H,3-6H2,1-2H3/t7-,8+,9-,10+,11+,12+,15-/m1/s1.
What are the key properties of (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione?
(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione has a molecular weight of 280.32 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione is sourced from PubChem (CID 162907634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).