14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol

C29H48O5S — CID 11168132

IUPAC14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol
SMILESCC1CCC2(CC1(CCCCCCCCCCCCCCO)S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C29H48O5S/c1-26-19-21-29(33-23-24-34-29)25-28(26,35(31,32)27-17-13-12-14-18-27)20-15-10-8-6-4-2-3-5-7-9-11-16-22-30/h12-14,17-18,26,30H,2-11,15-16,19-25H2,1H3
InChIKeyQJUIMZKRLGOMDK-UHFFFAOYSA-N
MW508.77 g/mol
LogP6.83
Rot. Bonds16

About 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol

14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol (PubChem CID 11168132) has the molecular formula C29H48O5S and a molecular weight of 508.77 g/mol. Its IUPAC name is 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol.

Molecular Properties

Compound Name14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol
PubChem CID11168132
Molecular FormulaC29H48O5S
Molecular Weight508.77 g/mol
Exact Mass508.32
IUPAC Name14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol
SMILESCC1CCC2(CC1(CCCCCCCCCCCCCCO)S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C29H48O5S/c1-26-19-21-29(33-23-24-34-29)25-28(26,35(31,32)27-17-13-12-14-18-27)20-15-10-8-6-4-2-3-5-7-9-11-16-22-30/h12-14,17-18,26,30H,2-11,15-16,19-25H2,1H3
InChIKeyQJUIMZKRLGOMDK-UHFFFAOYSA-N
XLogP6.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol?
The IUPAC name of 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol (CID 11168132) is 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol.
What is the SMILES notation for 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol?
The canonical SMILES for 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol is CC1CCC2(CC1(CCCCCCCCCCCCCCO)S(=O)(=O)c1ccccc1)OCCO2.
What is the InChIKey of 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol?
The InChIKey is QJUIMZKRLGOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O5S/c1-26-19-21-29(33-23-24-34-29)25-28(26,35(31,32)27-17-13-12-14-18-27)20-15-10-8-6-4-2-3-5-7-9-11-16-22-30/h12-14,17-18,26,30H,2-11,15-16,19-25H2,1H3.
What are the key properties of 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol?
14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol has a molecular weight of 508.77 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[7-(benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]decan-7-yl]tetradecan-1-ol is sourced from PubChem (CID 11168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).