4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid

C16H27NO10S — CID 10071051

IUPAC4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
SMILESCC1(C)OC2CO[C@@]3(COS(=O)(=O)NCCCC(=O)O)OC(C)(C)OC3C2O1
InChIInChI=1S/C16H27NO10S/c1-14(2)24-10-8-22-16(13(12(10)25-14)26-15(3,4)27-16)9-23-28(20,21)17-7-5-6-11(18)19/h10,12-13,17H,5-9H2,1-4H3,(H,18,19)/t10?,12?,13?,16-/m0/s1
InChIKeyLWPKABNZJFVWMF-ZNISXCAESA-N
MW425.46 g/mol
LogP0.10
Rot. Bonds8

About 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid

4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid (PubChem CID 10071051) has the molecular formula C16H27NO10S and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
PubChem CID10071051
Molecular FormulaC16H27NO10S
Molecular Weight425.46 g/mol
Exact Mass425.14
IUPAC Name4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
SMILESCC1(C)OC2CO[C@@]3(COS(=O)(=O)NCCCC(=O)O)OC(C)(C)OC3C2O1
InChIInChI=1S/C16H27NO10S/c1-14(2)24-10-8-22-16(13(12(10)25-14)26-15(3,4)27-16)9-23-28(20,21)17-7-5-6-11(18)19/h10,12-13,17H,5-9H2,1-4H3,(H,18,19)/t10?,12?,13?,16-/m0/s1
InChIKeyLWPKABNZJFVWMF-ZNISXCAESA-N
XLogP0.10
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid?
The IUPAC name of 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid (CID 10071051) is 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid?
The canonical SMILES for 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid is CC1(C)OC2CO[C@@]3(COS(=O)(=O)NCCCC(=O)O)OC(C)(C)OC3C2O1.
What is the InChIKey of 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid?
The InChIKey is LWPKABNZJFVWMF-ZNISXCAESA-N. The full InChI is InChI=1S/C16H27NO10S/c1-14(2)24-10-8-22-16(13(12(10)25-14)26-15(3,4)27-16)9-23-28(20,21)17-7-5-6-11(18)19/h10,12-13,17H,5-9H2,1-4H3,(H,18,19)/t10?,12?,13?,16-/m0/s1.
What are the key properties of 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid?
4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid has a molecular weight of 425.46 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid is sourced from PubChem (CID 10071051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).