(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one

C15H22O4 — CID 162988796

IUPAC(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1
InChIKeyNEDIZKCLFIUESJ-HWLKTZOTSA-N
MW266.34 g/mol
LogP2.05
Rot. Bonds

About (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one

(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one (PubChem CID 162988796) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one.

Molecular Properties

Compound Name(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
PubChem CID162988796
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1
InChIKeyNEDIZKCLFIUESJ-HWLKTZOTSA-N
XLogP2.05
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one with MolForge

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Related Compounds

(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
(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975
(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
CID 162870577
(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
CID 14414771
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(1R,3S,5S,8R,10R,13R)-1,6,6,10-tetramethyl-4,9,14-trioxatetracyclo[11.1.0.03,5.08,10]tetradecane
CID 101031526
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 46212698
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 142891159
6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 146182262

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one?
The IUPAC name of (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one (CID 162988796) is (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one.
What is the SMILES notation for (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one?
The canonical SMILES for (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one is C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one?
The InChIKey is NEDIZKCLFIUESJ-HWLKTZOTSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1.
What are the key properties of (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one?
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one has a molecular weight of 266.34 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one is sourced from PubChem (CID 162988796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).