2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H31BO6S — CID 147224499

IUPAC2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)OC1(C)C
InChIInChI=1S/C21H31BO6S/c1-19(2)20(3,4)28-22(27-19)17-5-7-18(8-6-17)29(23,24)15-16-9-11-21(12-10-16)25-13-14-26-21/h5-8,16H,9-15H2,1-4H3
InChIKeyCHSDVIHGMKWVPG-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.69
Rot. Bonds4

About 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 147224499) has the molecular formula C21H31BO6S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID147224499
Molecular FormulaC21H31BO6S
Molecular Weight422.35 g/mol
Exact Mass422.19
IUPAC Name2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)OC1(C)C
InChIInChI=1S/C21H31BO6S/c1-19(2)20(3,4)28-22(27-19)17-5-7-18(8-6-17)29(23,24)15-16-9-11-21(12-10-16)25-13-14-26-21/h5-8,16H,9-15H2,1-4H3
InChIKeyCHSDVIHGMKWVPG-UHFFFAOYSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 147224499) is 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CHSDVIHGMKWVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BO6S/c1-19(2)20(3,4)28-22(27-19)17-5-7-18(8-6-17)29(23,24)15-16-9-11-21(12-10-16)25-13-14-26-21/h5-8,16H,9-15H2,1-4H3.
What are the key properties of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 422.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 147224499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).