(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium

C21H29O5Se+ — CID 100978582

IUPAC(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
SMILESCOC(=O)C(C(=O)OC)[Se+](CC12CCC(CC1O)C2(C)C)c1ccccc1
InChIInChI=1S/C21H29O5Se/c1-20(2)14-10-11-21(20,16(22)12-14)13-27(15-8-6-5-7-9-15)17(18(23)25-3)19(24)26-4/h5-9,14,16-17,22H,10-13H2,1-4H3/q+1
InChIKeyYHEOPSLDNQWXRS-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.29
Rot. Bonds6

About (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium

(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium (PubChem CID 100978582) has the molecular formula C21H29O5Se+ and a molecular weight of 440.42 g/mol. Its IUPAC name is (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium.

Molecular Properties

Compound Name(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
PubChem CID100978582
Molecular FormulaC21H29O5Se+
Molecular Weight440.42 g/mol
Exact Mass441.12
IUPAC Name(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
SMILESCOC(=O)C(C(=O)OC)[Se+](CC12CCC(CC1O)C2(C)C)c1ccccc1
InChIInChI=1S/C21H29O5Se/c1-20(2)14-10-11-21(20,16(22)12-14)13-27(15-8-6-5-7-9-15)17(18(23)25-3)19(24)26-4/h5-9,14,16-17,22H,10-13H2,1-4H3/q+1
InChIKeyYHEOPSLDNQWXRS-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
CID 134922385
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 11761643

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium?
The IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium (CID 100978582) is (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium.
What is the SMILES notation for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium?
The canonical SMILES for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium is COC(=O)C(C(=O)OC)[Se+](CC12CCC(CC1O)C2(C)C)c1ccccc1.
What is the InChIKey of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium?
The InChIKey is YHEOPSLDNQWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O5Se/c1-20(2)14-10-11-21(20,16(22)12-14)13-27(15-8-6-5-7-9-15)17(18(23)25-3)19(24)26-4/h5-9,14,16-17,22H,10-13H2,1-4H3/q+1.
What are the key properties of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium?
(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium has a molecular weight of 440.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium is sourced from PubChem (CID 100978582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).