(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron

C15H24FeO5 — CID 59111509

IUPAC(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
SMILESCC1CCC2[C@@H](C)C(=O)OC3O[C@](C)(O)CC[C@@H]1C32O.[Fe]
InChIInChI=1S/C15H24O5.Fe/c1-8-4-5-11-9(2)12(16)19-13-15(11,18)10(8)6-7-14(3,17)20-13;/h8-11,13,17-18H,4-7H2,1-3H3;/t8?,9-,10+,11?,13?,14+,15?;/m1./s1
InChIKeyVQAJFFAYAKDOKT-UAPVEIOBSA-N
MW340.20 g/mol
LogP1.42
Rot. Bonds

About (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron

(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron (PubChem CID 59111509) has the molecular formula C15H24FeO5 and a molecular weight of 340.20 g/mol. Its IUPAC name is (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron.

Molecular Properties

Compound Name(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
PubChem CID59111509
Molecular FormulaC15H24FeO5
Molecular Weight340.20 g/mol
Exact Mass340.10
IUPAC Name(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
SMILESCC1CCC2[C@@H](C)C(=O)OC3O[C@](C)(O)CC[C@@H]1C32O.[Fe]
InChIInChI=1S/C15H24O5.Fe/c1-8-4-5-11-9(2)12(16)19-13-15(11,18)10(8)6-7-14(3,17)20-13;/h8-11,13,17-18H,4-7H2,1-3H3;/t8?,9-,10+,11?,13?,14+,15?;/m1./s1
InChIKeyVQAJFFAYAKDOKT-UAPVEIOBSA-N
XLogP1.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron with MolForge

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Related Compounds

(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 101242877
(1R,4R,14R)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
CID 176680077
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,3S,4R,5S,8R,9S,14R)-3-methoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
CID 144674207
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid
CID 147106606
(9R,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 146157977

Frequently Asked Questions

What is the IUPAC name of (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron?
The IUPAC name of (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron (CID 59111509) is (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron.
What is the SMILES notation for (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron?
The canonical SMILES for (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron is CC1CCC2[C@@H](C)C(=O)OC3O[C@](C)(O)CC[C@@H]1C32O.[Fe].
What is the InChIKey of (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron?
The InChIKey is VQAJFFAYAKDOKT-UAPVEIOBSA-N. The full InChI is InChI=1S/C15H24O5.Fe/c1-8-4-5-11-9(2)12(16)19-13-15(11,18)10(8)6-7-14(3,17)20-13;/h8-11,13,17-18H,4-7H2,1-3H3;/t8?,9-,10+,11?,13?,14+,15?;/m1./s1.
What are the key properties of (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron?
(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron has a molecular weight of 340.20 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron is sourced from PubChem (CID 59111509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).