[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid

C14H29NO8S2 — CID 175171426

IUPAC[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid
SMILESCC(C)(COS(C)(=O)=O)C[C@@H](COS(C)(=O)=O)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H29NO8S2/c1-13(2,10-23-25(6,20)21)7-11(9-22-24(5,18)19)8-14(3,4)15-12(16)17/h11,15H,7-10H2,1-6H3,(H,16,17)/t11-/m1/s1
InChIKeyFMVAJYSSYMRALL-LLVKDONJSA-N
MW403.52 g/mol
LogP1.41
Rot. Bonds11

About [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid

[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid (PubChem CID 175171426) has the molecular formula C14H29NO8S2 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid
PubChem CID175171426
Molecular FormulaC14H29NO8S2
Molecular Weight403.52 g/mol
Exact Mass403.13
IUPAC Name[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid
SMILESCC(C)(COS(C)(=O)=O)C[C@@H](COS(C)(=O)=O)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H29NO8S2/c1-13(2,10-23-25(6,20)21)7-11(9-22-24(5,18)19)8-14(3,4)15-12(16)17/h11,15H,7-10H2,1-6H3,(H,16,17)/t11-/m1/s1
InChIKeyFMVAJYSSYMRALL-LLVKDONJSA-N
XLogP1.41
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid?
The IUPAC name of [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid (CID 175171426) is [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid?
The canonical SMILES for [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid is CC(C)(COS(C)(=O)=O)C[C@@H](COS(C)(=O)=O)CC(C)(C)NC(=O)O.
What is the InChIKey of [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid?
The InChIKey is FMVAJYSSYMRALL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H29NO8S2/c1-13(2,10-23-25(6,20)21)7-11(9-22-24(5,18)19)8-14(3,4)15-12(16)17/h11,15H,7-10H2,1-6H3,(H,16,17)/t11-/m1/s1.
What are the key properties of [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid?
[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid has a molecular weight of 403.52 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid is sourced from PubChem (CID 175171426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).