[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate

C28H38O4S — CID 132521797

IUPAC[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1
InChIInChI=1S/C28H38O4S/c1-19(2)16-25(33(30,31)24-10-8-7-9-11-24)17-20(3)23-12-14-28(6)15-13-27(32-22(5)29)21(4)26(28)18-23/h7-11,16,23,25,27H,3,12-15,17-18H2,1-2,4-6H3/t23-,25?,27+,28+/m1/s1
InChIKeyFXQTZBZXMGCMHG-IERJNEOLSA-N
MW470.68 g/mol
LogP6.59
Rot. Bonds7

About [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate

[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (PubChem CID 132521797) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID132521797
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Name[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1
InChIInChI=1S/C28H38O4S/c1-19(2)16-25(33(30,31)24-10-8-7-9-11-24)17-20(3)23-12-14-28(6)15-13-27(32-22(5)29)21(4)26(28)18-23/h7-11,16,23,25,27H,3,12-15,17-18H2,1-2,4-6H3/t23-,25?,27+,28+/m1/s1
InChIKeyFXQTZBZXMGCMHG-IERJNEOLSA-N
XLogP6.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate (CID 132521797) is [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is C=C(CC(C=C(C)C)S(=O)(=O)c1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1.
What is the InChIKey of [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is FXQTZBZXMGCMHG-IERJNEOLSA-N. The full InChI is InChI=1S/C28H38O4S/c1-19(2)16-25(33(30,31)24-10-8-7-9-11-24)17-20(3)23-12-14-28(6)15-13-27(32-22(5)29)21(4)26(28)18-23/h7-11,16,23,25,27H,3,12-15,17-18H2,1-2,4-6H3/t23-,25?,27+,28+/m1/s1.
What are the key properties of [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate?
[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 470.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 132521797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).