cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol

C8H17O7P — CID 121400591

IUPACcis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol
SMILESCP(C)(=O)OC1C(O)[C@H](O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H17O7P/c1-16(2,14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-13H,1-2H3/t3?,4-,5?,6?,7+,8?/m1/s1
InChIKeyAQUAMCSUCYYMGS-XSHXQCSZSA-N
MW256.19 g/mol
LogP-2.27
Rot. Bonds2

About cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol

cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol (PubChem CID 121400591) has the molecular formula C8H17O7P and a molecular weight of 256.19 g/mol. Its IUPAC name is cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namecis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol
PubChem CID121400591
Molecular FormulaC8H17O7P
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Namecis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol
SMILESCP(C)(=O)OC1C(O)[C@H](O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H17O7P/c1-16(2,14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-13H,1-2H3/t3?,4-,5?,6?,7+,8?/m1/s1
InChIKeyAQUAMCSUCYYMGS-XSHXQCSZSA-N
XLogP-2.27
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
[(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[oxido-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxycyclohexyl] phosphate
CID 53262351
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
CID 14860413
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
CID 16744196

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol?
The IUPAC name of cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol (CID 121400591) is cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol is CP(C)(=O)OC1C(O)[C@H](O)C(O)C(O)[C@@H]1O.
What is the InChIKey of cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol?
The InChIKey is AQUAMCSUCYYMGS-XSHXQCSZSA-N. The full InChI is InChI=1S/C8H17O7P/c1-16(2,14)15-8-6(12)4(10)3(9)5(11)7(8)13/h3-13H,1-2H3/t3?,4-,5?,6?,7+,8?/m1/s1.
What are the key properties of cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol?
cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol has a molecular weight of 256.19 g/mol, XLogP of -2.27, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-6-dimethylphosphoryloxycyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 121400591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).