(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one

C18H24O4S — CID 134872523

IUPAC(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C\[C@H]1CC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C18H24O4S/c1-2-3-4-5-7-10-15-13-17(14-18(19)22-15)23(20,21)16-11-8-6-9-12-16/h6-12,15,17H,2-5,13-14H2,1H3/b10-7-/t15-,17?/m0/s1
InChIKeyBQWSSORSAQOIDL-MKFASEJRSA-N
MW336.45 g/mol
LogP3.67
Rot. Bonds7

About (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one

(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one (PubChem CID 134872523) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one
PubChem CID134872523
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one
SMILESCCCCC/C=C\[C@H]1CC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C18H24O4S/c1-2-3-4-5-7-10-15-13-17(14-18(19)22-15)23(20,21)16-11-8-6-9-12-16/h6-12,15,17H,2-5,13-14H2,1H3/b10-7-/t15-,17?/m0/s1
InChIKeyBQWSSORSAQOIDL-MKFASEJRSA-N
XLogP3.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268
4-(Benzenesulfonyl)-6-methyloxan-2-one
CID 14056123

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one?
The IUPAC name of (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one (CID 134872523) is (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one.
What is the SMILES notation for (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one?
The canonical SMILES for (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one is CCCCC/C=C\[C@H]1CC(S(=O)(=O)c2ccccc2)CC(=O)O1.
What is the InChIKey of (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one?
The InChIKey is BQWSSORSAQOIDL-MKFASEJRSA-N. The full InChI is InChI=1S/C18H24O4S/c1-2-3-4-5-7-10-15-13-17(14-18(19)22-15)23(20,21)16-11-8-6-9-12-16/h6-12,15,17H,2-5,13-14H2,1H3/b10-7-/t15-,17?/m0/s1.
What are the key properties of (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one?
(6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one has a molecular weight of 336.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(benzenesulfonyl)-6-[(Z)-hept-1-enyl]oxan-2-one is sourced from PubChem (CID 134872523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).