[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate

C26H36BClO6S — CID 90274847

IUPAC[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate
SMILESCSc1ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(C)=O
InChIInChI=1S/C26H36BClO6S/c1-14(29)21-17(35-8)10-9-15(22(21)31-23(30)32-24(2,3)4)11-20(28)27-33-19-13-16-12-18(25(16,5)6)26(19,7)34-27/h9-10,16,18-20H,11-13H2,1-8H3/t16?,18?,19?,20-,26+/m1/s1
InChIKeyQJEZLUBBFZTCBV-ZEIRRPQVSA-N
MW522.90 g/mol
LogP6.34
Rot. Bonds6

About [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate

[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate (PubChem CID 90274847) has the molecular formula C26H36BClO6S and a molecular weight of 522.90 g/mol. Its IUPAC name is [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate
PubChem CID90274847
Molecular FormulaC26H36BClO6S
Molecular Weight522.90 g/mol
Exact Mass522.20
IUPAC Name[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate
SMILESCSc1ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(C)=O
InChIInChI=1S/C26H36BClO6S/c1-14(29)21-17(35-8)10-9-15(22(21)31-23(30)32-24(2,3)4)11-20(28)27-33-19-13-16-12-18(25(16,5)6)26(19,7)34-27/h9-10,16,18-20H,11-13H2,1-8H3/t16?,18?,19?,20-,26+/m1/s1
InChIKeyQJEZLUBBFZTCBV-ZEIRRPQVSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate?
The IUPAC name of [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate (CID 90274847) is [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate.
What is the SMILES notation for [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate?
The canonical SMILES for [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate is CSc1ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(C)=O.
What is the InChIKey of [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate?
The InChIKey is QJEZLUBBFZTCBV-ZEIRRPQVSA-N. The full InChI is InChI=1S/C26H36BClO6S/c1-14(29)21-17(35-8)10-9-15(22(21)31-23(30)32-24(2,3)4)11-20(28)27-33-19-13-16-12-18(25(16,5)6)26(19,7)34-27/h9-10,16,18-20H,11-13H2,1-8H3/t16?,18?,19?,20-,26+/m1/s1.
What are the key properties of [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate?
[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate has a molecular weight of 522.90 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate is sourced from PubChem (CID 90274847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).