chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury

C13H23ClHgO4 — CID 11202419

IUPACchloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury
SMILESC[C@@H]1[C@@H](O)[C@@H](C)[C@@H](C[Hg]Cl)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H23O4.ClH.Hg/c1-7-9(3)16-12(8(2)11(7)14)10-6-15-13(4,5)17-10;;/h7-12,14H,3,6H2,1-2,4-5H3;1H;/q;;+1/p-1/t7-,8+,9+,10+,11-,12+;;/m0../s1
InChIKeyMJPNLZPOUOEPMB-WYVPPJTKSA-M
MW479.37 g/mol
LogP2.19
Rot. Bonds3

About chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury

chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury (PubChem CID 11202419) has the molecular formula C13H23ClHgO4 and a molecular weight of 479.37 g/mol. Its IUPAC name is chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury.

Molecular Properties

Compound Namechloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury
PubChem CID11202419
Molecular FormulaC13H23ClHgO4
Molecular Weight479.37 g/mol
Exact Mass480.10
IUPAC Namechloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury
SMILESC[C@@H]1[C@@H](O)[C@@H](C)[C@@H](C[Hg]Cl)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H23O4.ClH.Hg/c1-7-9(3)16-12(8(2)11(7)14)10-6-15-13(4,5)17-10;;/h7-12,14H,3,6H2,1-2,4-5H3;1H;/q;;+1/p-1/t7-,8+,9+,10+,11-,12+;;/m0../s1
InChIKeyMJPNLZPOUOEPMB-WYVPPJTKSA-M
XLogP2.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury with MolForge

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Related Compounds

(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
6-ethyl-2,2,7-trimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 20716974
(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 122545196
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 90365268
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190

Frequently Asked Questions

What is the IUPAC name of chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury?
The IUPAC name of chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury (CID 11202419) is chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury.
What is the SMILES notation for chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury?
The canonical SMILES for chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury is C[C@@H]1[C@@H](O)[C@@H](C)[C@@H](C[Hg]Cl)O[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury?
The InChIKey is MJPNLZPOUOEPMB-WYVPPJTKSA-M. The full InChI is InChI=1S/C13H23O4.ClH.Hg/c1-7-9(3)16-12(8(2)11(7)14)10-6-15-13(4,5)17-10;;/h7-12,14H,3,6H2,1-2,4-5H3;1H;/q;;+1/p-1/t7-,8+,9+,10+,11-,12+;;/m0../s1.
What are the key properties of chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury?
chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury has a molecular weight of 479.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury is sourced from PubChem (CID 11202419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).