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

C16H25BO6S — CID 134903476

IUPAC2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
SMILESCC1(C)C2CC1[C@]1(C)OB(CCSC(CC(=O)O)C(=O)O)O[C@@H]1C2
InChIInChI=1S/C16H25BO6S/c1-15(2)9-6-11(15)16(3)12(7-9)22-17(23-16)4-5-24-10(14(20)21)8-13(18)19/h9-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9?,10?,11?,12-,16+/m1/s1
InChIKeyOALFVTOCVZHDDN-DBERZZTQSA-N
MW356.25 g/mol
LogP2.38
Rot. Bonds7

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

2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid (PubChem CID 134903476) has the molecular formula C16H25BO6S and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
PubChem CID134903476
Molecular FormulaC16H25BO6S
Molecular Weight356.25 g/mol
Exact Mass356.15
IUPAC Name2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
SMILESCC1(C)C2CC1[C@]1(C)OB(CCSC(CC(=O)O)C(=O)O)O[C@@H]1C2
InChIInChI=1S/C16H25BO6S/c1-15(2)9-6-11(15)16(3)12(7-9)22-17(23-16)4-5-24-10(14(20)21)8-13(18)19/h9-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9?,10?,11?,12-,16+/m1/s1
InChIKeyOALFVTOCVZHDDN-DBERZZTQSA-N
XLogP2.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid?
The IUPAC name of 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid (CID 134903476) is 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid is CC1(C)C2CC1[C@]1(C)OB(CCSC(CC(=O)O)C(=O)O)O[C@@H]1C2.
What is the InChIKey of 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid?
The InChIKey is OALFVTOCVZHDDN-DBERZZTQSA-N. The full InChI is InChI=1S/C16H25BO6S/c1-15(2)9-6-11(15)16(3)12(7-9)22-17(23-16)4-5-24-10(14(20)21)8-13(18)19/h9-12H,4-8H2,1-3H3,(H,18,19)(H,20,21)/t9?,10?,11?,12-,16+/m1/s1.
What are the key properties of 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid?
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid has a molecular weight of 356.25 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid is sourced from PubChem (CID 134903476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).