(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C17H32NO9PS — CID 175232057

IUPAC(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCOP(=O)(N[C@H]1[C@H](OC(CC)CC)C=C(C(=O)O)C[C@H]1OS(C)(=O)=O)OCC
InChIInChI=1S/C17H32NO9PS/c1-6-13(7-2)26-14-10-12(17(19)20)11-15(27-29(5,22)23)16(14)18-28(21,24-8-3)25-9-4/h10,13-16H,6-9,11H2,1-5H3,(H,18,21)(H,19,20)/t14-,15-,16+/m1/s1
InChIKeyCEIXVZLKXXCKNB-OAGGEKHMSA-N
MW457.48 g/mol
LogP2.46
Rot. Bonds13

About (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 175232057) has the molecular formula C17H32NO9PS and a molecular weight of 457.48 g/mol. Its IUPAC name is (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID175232057
Molecular FormulaC17H32NO9PS
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCOP(=O)(N[C@H]1[C@H](OC(CC)CC)C=C(C(=O)O)C[C@H]1OS(C)(=O)=O)OCC
InChIInChI=1S/C17H32NO9PS/c1-6-13(7-2)26-14-10-12(17(19)20)11-15(27-29(5,22)23)16(14)18-28(21,24-8-3)25-9-4/h10,13-16H,6-9,11H2,1-5H3,(H,18,21)(H,19,20)/t14-,15-,16+/m1/s1
InChIKeyCEIXVZLKXXCKNB-OAGGEKHMSA-N
XLogP2.46
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 175232057) is (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCOP(=O)(N[C@H]1[C@H](OC(CC)CC)C=C(C(=O)O)C[C@H]1OS(C)(=O)=O)OCC.
What is the InChIKey of (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is CEIXVZLKXXCKNB-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H32NO9PS/c1-6-13(7-2)26-14-10-12(17(19)20)11-15(27-29(5,22)23)16(14)18-28(21,24-8-3)25-9-4/h10,13-16H,6-9,11H2,1-5H3,(H,18,21)(H,19,20)/t14-,15-,16+/m1/s1.
What are the key properties of (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 457.48 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 175232057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).