lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol

C17H25LiO5S — CID 10450411

IUPAClithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
SMILESCOCO[C@@H](C(C)C)[C@@H](C)[C@@H](O)/C=[C-]/S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C17H25O5S.Li/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15;/h5-10,13-14,16-18H,12H2,1-4H3;/q-1;+1/t14-,16-,17-;/m0./s1
InChIKeyUYLGJMAUHOINHF-BDURURIASA-N
MW348.39 g/mol
LogP-0.58
Rot. Bonds9

About lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol

lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol (PubChem CID 10450411) has the molecular formula C17H25LiO5S and a molecular weight of 348.39 g/mol. Its IUPAC name is lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol.

Molecular Properties

Compound Namelithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
PubChem CID10450411
Molecular FormulaC17H25LiO5S
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Namelithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
SMILESCOCO[C@@H](C(C)C)[C@@H](C)[C@@H](O)/C=[C-]/S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C17H25O5S.Li/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15;/h5-10,13-14,16-18H,12H2,1-4H3;/q-1;+1/t14-,16-,17-;/m0./s1
InChIKeyUYLGJMAUHOINHF-BDURURIASA-N
XLogP-0.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The IUPAC name of lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol (CID 10450411) is lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol.
What is the SMILES notation for lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The canonical SMILES for lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol is COCO[C@@H](C(C)C)[C@@H](C)[C@@H](O)/C=[C-]/S(=O)(=O)c1ccccc1.[Li+].
What is the InChIKey of lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The InChIKey is UYLGJMAUHOINHF-BDURURIASA-N. The full InChI is InChI=1S/C17H25O5S.Li/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15;/h5-10,13-14,16-18H,12H2,1-4H3;/q-1;+1/t14-,16-,17-;/m0./s1.
What are the key properties of lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol has a molecular weight of 348.39 g/mol, XLogP of -0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol is sourced from PubChem (CID 10450411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).