4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C15H22O3 — CID 14018832

IUPAC4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESCC1CCC2C(C)C(=O)OC23C1CCC1(C)OC13
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3
InChIKeyVWGPQZZLIAQJCE-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds

About 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 14018832) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID14018832
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESCC1CCC2C(C)C(=O)OC23C1CCC1(C)OC13
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3
InChIKeyVWGPQZZLIAQJCE-UHFFFAOYSA-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'}

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Related Compounds

(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 71718822
Dihydroarteannuin B
CID 11831846
Oblongolide Q
CID 44471972
Dihydroepoxyalantolactone
CID 71718216
(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 14018833
(2R)-2-[(1aR,3aS,4R,7S,7aR,7bS)-7a-hydroxy-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid
CID 21575630
(3R,3aS,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 21593295
(1R,2R,3S,6R,8R,12S,15S)-3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
CID 101713113
(1R,2S,5S,6R,7S,9R,13R)-7-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 101997931
Botryosphaerin G
CID 139586074
(1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938057
Sterebin O
CID 102128883

Frequently Asked Questions

What is the IUPAC name of 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 14018832) is 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is CC1CCC2C(C)C(=O)OC23C1CCC1(C)OC13.
What is the InChIKey of 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is VWGPQZZLIAQJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-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 4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 14018832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).