3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid

C15H25BO4S — CID 134903261

IUPAC3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
SMILESCC1(C)C2CC1[C@]1(C)OB(CCSCCC(=O)O)O[C@@H]1C2
InChIInChI=1S/C15H25BO4S/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)5-7-21-6-4-13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11?,12-,15+/m1/s1
InChIKeyMVYGXFYIWNQCEZ-KQFUTBAXSA-N
MW312.24 g/mol
LogP2.92
Rot. Bonds6

About 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid

3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid (PubChem CID 134903261) has the molecular formula C15H25BO4S and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
PubChem CID134903261
Molecular FormulaC15H25BO4S
Molecular Weight312.24 g/mol
Exact Mass312.16
IUPAC Name3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
SMILESCC1(C)C2CC1[C@]1(C)OB(CCSCCC(=O)O)O[C@@H]1C2
InChIInChI=1S/C15H25BO4S/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)5-7-21-6-4-13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11?,12-,15+/m1/s1
InChIKeyMVYGXFYIWNQCEZ-KQFUTBAXSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid (CID 134903261) is 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid is CC1(C)C2CC1[C@]1(C)OB(CCSCCC(=O)O)O[C@@H]1C2.
What is the InChIKey of 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid?
The InChIKey is MVYGXFYIWNQCEZ-KQFUTBAXSA-N. The full InChI is InChI=1S/C15H25BO4S/c1-14(2)10-8-11(14)15(3)12(9-10)19-16(20-15)5-7-21-6-4-13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11?,12-,15+/m1/s1.
What are the key properties of 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid?
3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid has a molecular weight of 312.24 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 134903261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).