(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one

C15H24O3 — CID 821401

IUPAC(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
SMILESC[C@H]1CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyIPZPPUJQQJARAE-XTXFXJEVSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds

About (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one

(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one (PubChem CID 821401) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
PubChem CID821401
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
SMILESC[C@H]1CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyIPZPPUJQQJARAE-XTXFXJEVSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one with MolForge

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Related Compounds

(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
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11302455
(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
(3S,3aS,5aS,9R,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11770399
(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 134924623
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The IUPAC name of (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one (CID 821401) is (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one.
What is the SMILES notation for (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The canonical SMILES for (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one is C[C@H]1CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The InChIKey is IPZPPUJQQJARAE-XTXFXJEVSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
(1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one is sourced from PubChem (CID 821401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).