(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol

C25H40O3S — CID 143095817

IUPAC(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol
SMILESC=C/C=C\[C@@H](CCCCC)[C@@](C)(CCCC(C)(C)O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H40O3S/c1-6-8-11-16-22(15-9-7-2)25(5,20-14-19-24(3,4)26)21-29(27,28)23-17-12-10-13-18-23/h7,9-10,12-13,15,17-18,22,26H,2,6,8,11,14,16,19-21H2,1,3-5H3/b15-9-/t22-,25-/m0/s1
InChIKeyAQVLXLJQWGMHKC-NPTHVVSNSA-N
MW420.66 g/mol
LogP6.35
Rot. Bonds14

About (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol

(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol (PubChem CID 143095817) has the molecular formula C25H40O3S and a molecular weight of 420.66 g/mol. Its IUPAC name is (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol.

Molecular Properties

Compound Name(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol
PubChem CID143095817
Molecular FormulaC25H40O3S
Molecular Weight420.66 g/mol
Exact Mass420.27
IUPAC Name(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol
SMILESC=C/C=C\[C@@H](CCCCC)[C@@](C)(CCCC(C)(C)O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H40O3S/c1-6-8-11-16-22(15-9-7-2)25(5,20-14-19-24(3,4)26)21-29(27,28)23-17-12-10-13-18-23/h7,9-10,12-13,15,17-18,22,26H,2,6,8,11,14,16,19-21H2,1,3-5H3/b15-9-/t22-,25-/m0/s1
InChIKeyAQVLXLJQWGMHKC-NPTHVVSNSA-N
XLogP6.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol?
The IUPAC name of (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol (CID 143095817) is (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol.
What is the SMILES notation for (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol?
The canonical SMILES for (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol is C=C/C=C\[C@@H](CCCCC)[C@@](C)(CCCC(C)(C)O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol?
The InChIKey is AQVLXLJQWGMHKC-NPTHVVSNSA-N. The full InChI is InChI=1S/C25H40O3S/c1-6-8-11-16-22(15-9-7-2)25(5,20-14-19-24(3,4)26)21-29(27,28)23-17-12-10-13-18-23/h7,9-10,12-13,15,17-18,22,26H,2,6,8,11,14,16,19-21H2,1,3-5H3/b15-9-/t22-,25-/m0/s1.
What are the key properties of (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol?
(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol has a molecular weight of 420.66 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol is sourced from PubChem (CID 143095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).