methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate

C12H23O8P — CID 10314275

IUPACmethyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](CCP(=O)(OC)OC)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C12H23O8P/c1-18-11(15)12(16)6-8(10(14)9(13)7-12)4-5-21(17,19-2)20-3/h8-10,13-14,16H,4-7H2,1-3H3/t8-,9-,10-,12+/m1/s1
InChIKeyDWFJWWIRRCWWPZ-BFLSOPEQSA-N
MW326.28 g/mol
LogP-0.10
Rot. Bonds6

About methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate

methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 10314275) has the molecular formula C12H23O8P and a molecular weight of 326.28 g/mol. Its IUPAC name is methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID10314275
Molecular FormulaC12H23O8P
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Namemethyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](CCP(=O)(OC)OC)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C12H23O8P/c1-18-11(15)12(16)6-8(10(14)9(13)7-12)4-5-21(17,19-2)20-3/h8-10,13-14,16H,4-7H2,1-3H3/t8-,9-,10-,12+/m1/s1
InChIKeyDWFJWWIRRCWWPZ-BFLSOPEQSA-N
XLogP-0.10
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4S)-1,4-Dihydroxy-3-phosphonomethyl-cyclohexanecarboxylic acid
CID 44387186
Carbaphosphonate
CID 445131
1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarboxylic acid
CID 2556
1,4-Dihydroxy-3-(phosphonomethyl)cyclohexane-1-carboxylic acid
CID 44277278
(1S,3S,4S,5R)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid
CID 46936432
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid
CID 10911468
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(phosphonooxymethyl)cyclohexane-1-carboxylic acid
CID 14282945
methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 58633222
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid
CID 58633227
methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate
CID 58633233
methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate
CID 59076452
phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate
CID 141156822

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate (CID 10314275) is methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate is COC(=O)[C@]1(O)C[C@@H](CCP(=O)(OC)OC)[C@@H](O)[C@H](O)C1.
What is the InChIKey of methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is DWFJWWIRRCWWPZ-BFLSOPEQSA-N. The full InChI is InChI=1S/C12H23O8P/c1-18-11(15)12(16)6-8(10(14)9(13)7-12)4-5-21(17,19-2)20-3/h8-10,13-14,16H,4-7H2,1-3H3/t8-,9-,10-,12+/m1/s1.
What are the key properties of methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate?
methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 326.28 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10314275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).