methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate

C20H28O6S — CID 102122702

IUPACmethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
SMILESCOC(=O)C[C@H]([C@H]1COC(C)(C)O1)[C@H](C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O6S/c1-14(2)11-18(27(22,23)15-9-7-6-8-10-15)16(12-19(21)24-5)17-13-25-20(3,4)26-17/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyDGQJQYPMEBUYQJ-KURKYZTESA-N
MW396.51 g/mol
LogP3.13
Rot. Bonds7

About methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate

methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate (PubChem CID 102122702) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
PubChem CID102122702
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Namemethyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
SMILESCOC(=O)C[C@H]([C@H]1COC(C)(C)O1)[C@H](C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O6S/c1-14(2)11-18(27(22,23)15-9-7-6-8-10-15)16(12-19(21)24-5)17-13-25-20(3,4)26-17/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyDGQJQYPMEBUYQJ-KURKYZTESA-N
XLogP3.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
tert-butyl (2R,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 11044618
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid
CID 11489320
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-(phenylsulfonyl) pentanoate
CID 102316434
methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
CID 134916491
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate?
The IUPAC name of methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate (CID 102122702) is methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate.
What is the SMILES notation for methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate?
The canonical SMILES for methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate is COC(=O)C[C@H]([C@H]1COC(C)(C)O1)[C@H](C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate?
The InChIKey is DGQJQYPMEBUYQJ-KURKYZTESA-N. The full InChI is InChI=1S/C20H28O6S/c1-14(2)11-18(27(22,23)15-9-7-6-8-10-15)16(12-19(21)24-5)17-13-25-20(3,4)26-17/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate?
methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate has a molecular weight of 396.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 102122702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).