(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid

C10H17O7P — CID 28694015

IUPAC(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(O)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H17O7P/c11-6-3-1-2-4-7(6)18(16,17)8(10(14)15)5-9(12)13/h6-8,11H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-,8?/m0/s1
InChIKeyOWSXQOKGZYKHJT-WPZUCAASSA-N
MW280.21 g/mol
LogP0.49
Rot. Bonds5

About (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid

(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid (PubChem CID 28694015) has the molecular formula C10H17O7P and a molecular weight of 280.21 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid
PubChem CID28694015
Molecular FormulaC10H17O7P
Molecular Weight280.21 g/mol
Exact Mass280.07
IUPAC Name(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(O)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H17O7P/c11-6-3-1-2-4-7(6)18(16,17)8(10(14)15)5-9(12)13/h6-8,11H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-,8?/m0/s1
InChIKeyOWSXQOKGZYKHJT-WPZUCAASSA-N
XLogP0.49
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid?
The IUPAC name of (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid (CID 28694015) is (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid.
What is the SMILES notation for (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid?
The canonical SMILES for (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid is O=C(O)CC(C(=O)O)P(=O)(O)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid?
The InChIKey is OWSXQOKGZYKHJT-WPZUCAASSA-N. The full InChI is InChI=1S/C10H17O7P/c11-6-3-1-2-4-7(6)18(16,17)8(10(14)15)5-9(12)13/h6-8,11H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-,8?/m0/s1.
What are the key properties of (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid?
(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid has a molecular weight of 280.21 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid is sourced from PubChem (CID 28694015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).