(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C15H22O3 — CID 71718216

IUPAC(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C15H22O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1
InChIKeyBAQGIZKIYSRPFK-HWLKTZOTSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds

About (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 71718216) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID71718216
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C15H22O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1
InChIKeyBAQGIZKIYSRPFK-HWLKTZOTSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 71718216) is (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12.
What is the InChIKey of (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is BAQGIZKIYSRPFK-HWLKTZOTSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1.
What are the key properties of (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 71718216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).