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

C17H26O5S — CID 134878537

IUPAC(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
SMILESCOCO[C@@H](C(C)C)[C@@H](C)C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O5S/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15/h5-11,13-14,16-18H,12H2,1-4H3/b11-10+/t14-,16?,17-/m0/s1
InChIKeyQWSZMBOLATZTQL-QJAPBBRESA-N
MW342.46 g/mol
LogP2.62
Rot. Bonds9

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

(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol (PubChem CID 134878537) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol.

Molecular Properties

Compound Name(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
PubChem CID134878537
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
SMILESCOCO[C@@H](C(C)C)[C@@H](C)C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O5S/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15/h5-11,13-14,16-18H,12H2,1-4H3/b11-10+/t14-,16?,17-/m0/s1
InChIKeyQWSZMBOLATZTQL-QJAPBBRESA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
CID 12512857
2-[1-(Benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol
CID 13467776
[(E)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935897
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
[(E)-3-(methoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 134879366
(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
CID 134936778
(2R,3R)-2-(benzenesulfonyl)-3-[1-(2-methoxyethoxymethoxy)-2-methylpropyl]oxirane
CID 134937673
(2R)-1-(benzenesulfonyl)-4-methylpentan-2-ol
CID 134944470
[(E,3R)-3-(2,2-dimethoxyethyl)hept-1-enyl]sulfonylbenzene
CID 138972303
[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene
CID 138975021
(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 10890033

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The IUPAC name of (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol (CID 134878537) is (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol.
What is the SMILES notation for (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The canonical SMILES for (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol is COCO[C@@H](C(C)C)[C@@H](C)C(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
The InChIKey is QWSZMBOLATZTQL-QJAPBBRESA-N. The full InChI is InChI=1S/C17H26O5S/c1-13(2)17(22-12-21-4)14(3)16(18)10-11-23(19,20)15-8-6-5-7-9-15/h5-11,13-14,16-18H,12H2,1-4H3/b11-10+/t14-,16?,17-/m0/s1.
What are the key properties of (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol?
(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol has a molecular weight of 342.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol is sourced from PubChem (CID 134878537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).