(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one

C15H22O4 — CID 45270814

IUPAC(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)OC1CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10?,11-,12-,14?,15+/m0/s1
InChIKeyNQJVZXLJUUTCFR-DDFCETJDSA-N
MW266.34 g/mol
LogP2.05
Rot. Bonds

About (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one

(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one (PubChem CID 45270814) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one.

Molecular Properties

Compound Name(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
PubChem CID45270814
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)OC1CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10?,11-,12-,14?,15+/m0/s1
InChIKeyNQJVZXLJUUTCFR-DDFCETJDSA-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,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one?
The IUPAC name of (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one (CID 45270814) is (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one.
What is the SMILES notation for (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one?
The canonical SMILES for (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)OC1CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one?
The InChIKey is NQJVZXLJUUTCFR-DDFCETJDSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(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,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one?
(1S,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]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,2S,4R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one is sourced from PubChem (CID 45270814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).