carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron

C20H22FeO6 — CID 11037076

IUPACcarbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@H](O)[C@H](C)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H22O3.3CO.Fe/c1-3-4-6-11-16(18)12-17(19)14(2)20-13-15-9-7-5-8-10-15;3*1-2;/h3-11,14,17,19H,12-13H2,1-2H3;;;;/b4-3+,11-6+;;;;/t14-,17-;;;;/m0..../s1
InChIKeyGNFHTTPDKNSYCW-VGIGRIBQSA-N
MW414.24 g/mol
LogP2.93
Rot. Bonds8

About carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron

carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron (PubChem CID 11037076) has the molecular formula C20H22FeO6 and a molecular weight of 414.24 g/mol. Its IUPAC name is carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron.

Molecular Properties

Compound Namecarbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron
PubChem CID11037076
Molecular FormulaC20H22FeO6
Molecular Weight414.24 g/mol
Exact Mass414.08
IUPAC Namecarbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@H](O)[C@H](C)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H22O3.3CO.Fe/c1-3-4-6-11-16(18)12-17(19)14(2)20-13-15-9-7-5-8-10-15;3*1-2;/h3-11,14,17,19H,12-13H2,1-2H3;;;;/b4-3+,11-6+;;;;/t14-,17-;;;;/m0..../s1
InChIKeyGNFHTTPDKNSYCW-VGIGRIBQSA-N
XLogP2.93
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
(7R,8R)-7-hydroxy-8-phenylmethoxynon-1-en-3-one
CID 46186042
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
carbon monoxide;(3S,6E,8E)-3-hydroxy-1-[(2-methoxyphenyl)methoxy]deca-6,8-dien-5-one;iron
CID 11826386
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron
CID 11291643
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron?
The IUPAC name of carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron (CID 11037076) is carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron.
What is the SMILES notation for carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron?
The canonical SMILES for carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron is C/C=C/C=C/C(=O)C[C@H](O)[C@H](C)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron?
The InChIKey is GNFHTTPDKNSYCW-VGIGRIBQSA-N. The full InChI is InChI=1S/C17H22O3.3CO.Fe/c1-3-4-6-11-16(18)12-17(19)14(2)20-13-15-9-7-5-8-10-15;3*1-2;/h3-11,14,17,19H,12-13H2,1-2H3;;;;/b4-3+,11-6+;;;;/t14-,17-;;;;/m0..../s1.
What are the key properties of carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron?
carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron has a molecular weight of 414.24 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(2S,3S,6E,8E)-3-hydroxy-2-phenylmethoxydeca-6,8-dien-5-one;iron is sourced from PubChem (CID 11037076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).