(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C15H22O3 — CID 14018833

IUPAC(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@]23[C@H]1CC[C@@]1(C)O[C@@H]31
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/t8-,9-,10+,11+,13-,14-,15+/m1/s1
InChIKeyVWGPQZZLIAQJCE-GZEPNZDPSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds

About (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 14018833) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID14018833
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@]23[C@H]1CC[C@@]1(C)O[C@@H]31
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/t8-,9-,10+,11+,13-,14-,15+/m1/s1
InChIKeyVWGPQZZLIAQJCE-GZEPNZDPSA-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

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Oblongolide Q
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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
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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
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Botryosphaerin G
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(1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
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Sterebin O
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CID 14108880

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (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) is (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@]23[C@H]1CC[C@@]1(C)O[C@@H]31.
What is the InChIKey of (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is VWGPQZZLIAQJCE-GZEPNZDPSA-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/t8-,9-,10+,11+,13-,14-,15+/m1/s1.
What are the key properties of (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1S,4R,5S,8R,9S,12R,14R)-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 (1S,4R,5S,8R,9S,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 14018833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).